{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "e60539be-5ff9-4128-be4a-81300980ce43",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/user4/miniconda3/envs/protein/lib/python3.10/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
      "  from .autonotebook import tqdm as notebook_tqdm\n"
     ]
    }
   ],
   "source": [
    "import pandas as pd\n",
    "import os\n",
    "import shutil\n",
    "import json\n",
    "from tqdm import tqdm\n",
    "import esm\n",
    "import numpy as np"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "713387fb-3a66-4dd4-850e-5973a87734ee",
   "metadata": {},
   "outputs": [],
   "source": [
    "proteins = os.listdir(\"data/\")\n",
    "for p in proteins:\n",
    "    shutil.copyfile(f\"af_pdb/{p}.pdb\", f\"data/{p}/{p}.pdb\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "d5ead162-83be-4752-ad8d-f387e4714fee",
   "metadata": {},
   "outputs": [],
   "source": [
    "import biotite.structure\n",
    "from biotite.structure.io import pdbx, pdb\n",
    "from biotite.structure.residues import get_residues\n",
    "from biotite.structure import filter_backbone\n",
    "from biotite.structure import get_chains\n",
    "from biotite.sequence import ProteinSequence\n",
    "import numpy as np\n",
    "from scipy.spatial import transform\n",
    "from scipy.stats import special_ortho_group\n",
    "import torch\n",
    "import torch.nn as nn\n",
    "import torch.nn.functional as F\n",
    "import torch.utils.data as data\n",
    "from typing import Sequence, Tuple, List\n",
    "\n",
    "from esm.data import BatchConverter\n",
    "\n",
    "\n",
    "def load_structure(fpath, chain=None):\n",
    "    \"\"\"\n",
    "    Args:\n",
    "        fpath: filepath to either pdb or cif file\n",
    "        chain: the chain id or list of chain ids to load\n",
    "    Returns:\n",
    "        biotite.structure.AtomArray\n",
    "    \"\"\"\n",
    "    if fpath.endswith('cif'):\n",
    "        with open(fpath) as fin:\n",
    "            pdbxf = pdbx.PDBxFile.read(fin)\n",
    "        structure = pdbx.get_structure(pdbxf, model=1)\n",
    "    elif fpath.endswith('pdb'):\n",
    "        with open(fpath) as fin:\n",
    "            pdbf = pdb.PDBFile.read(fin)\n",
    "        structure = pdb.get_structure(pdbf, model=1)\n",
    "    bbmask = filter_backbone(structure)\n",
    "    structure = structure[bbmask]\n",
    "    all_chains = get_chains(structure)\n",
    "    if len(all_chains) == 0:\n",
    "        raise ValueError('No chains found in the input file.')\n",
    "    if chain is None:\n",
    "        chain_ids = all_chains\n",
    "    elif isinstance(chain, list):\n",
    "        chain_ids = chain\n",
    "    else:\n",
    "        chain_ids = [chain] \n",
    "    for chain in chain_ids:\n",
    "        if chain not in all_chains:\n",
    "            raise ValueError(f'Chain {chain} not found in input file')\n",
    "    chain_filter = [a.chain_id in chain_ids for a in structure]\n",
    "    structure = structure[chain_filter]\n",
    "    return structure\n",
    "\n",
    "\n",
    "def get_atom_coords_residuewise(atoms: List[str], struct: biotite.structure.AtomArray):\n",
    "    \"\"\"\n",
    "    Example for atoms argument: [\"N\", \"CA\", \"C\"]\n",
    "    \"\"\"\n",
    "    def filterfn(s, axis=None):\n",
    "        filters = np.stack([s.atom_name == name for name in atoms], axis=1)\n",
    "        sum = filters.sum(0)\n",
    "        if not np.all(sum <= np.ones(filters.shape[1])):\n",
    "            raise RuntimeError(\"structure has multiple atoms with same name\")\n",
    "        index = filters.argmax(0)\n",
    "        coords = s[index].coord\n",
    "        coords[sum == 0] = float(\"nan\")\n",
    "        return coords\n",
    "\n",
    "    return biotite.structure.apply_residue_wise(struct, struct, filterfn)\n",
    "\n",
    "def extract_coords_from_structure(structure: biotite.structure.AtomArray):\n",
    "    \"\"\"\n",
    "    Args:\n",
    "        structure: An instance of biotite AtomArray\n",
    "    Returns:\n",
    "        Tuple (coords, seq)\n",
    "            - coords is an L x 3 x 3 array for N, CA, C coordinates\n",
    "            - seq is the extracted sequence\n",
    "    \"\"\"\n",
    "    coords = get_atom_coords_residuewise([\"N\", \"CA\", \"C\"], structure)\n",
    "    residue_identities = get_residues(structure)[1]\n",
    "    seq = ''.join([ProteinSequence.convert_letter_3to1(r) for r in residue_identities])\n",
    "    return coords, seq\n",
    "\n",
    "\n",
    "def load_coords(fpath, chain):\n",
    "    \"\"\"\n",
    "    Args:\n",
    "        fpath: filepath to either pdb or cif file\n",
    "        chain: the chain id\n",
    "    Returns:\n",
    "        Tuple (coords, seq)\n",
    "            - coords is an L x 3 x 3 array for N, CA, C coordinates\n",
    "            - seq is the extracted sequence\n",
    "    \"\"\"\n",
    "    structure = load_structure(fpath, chain)\n",
    "    return extract_coords_from_structure(structure)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "2a04f2d7-e7ce-4627-ae1c-d10776866764",
   "metadata": {},
   "outputs": [],
   "source": [
    "from Bio import PDB\n",
    "\n",
    "def get_seq_from_pdb(pdb_file):\n",
    "    # 创建一个PDB文件解析器\n",
    "    parser = PDB.PDBParser(QUIET=True)\n",
    "    \n",
    "    # 指定PDB文件的路径\n",
    "    pdb_file_path = pdb_file\n",
    "    \n",
    "    # 使用解析器读取PDB文件\n",
    "    structure = parser.get_structure(\"protein_structure\", pdb_file_path)\n",
    "    \n",
    "    # 提取蛋白质序列\n",
    "    protein_sequence = \"\"\n",
    "    for model in structure:\n",
    "        for chain in model:\n",
    "            for residue in chain:\n",
    "                if PDB.is_aa(residue):\n",
    "                    # 如果是氨基酸残基，则将其序列添加到蛋白质序列中\n",
    "                    protein_sequence += PDB.Polypeptide.three_to_one(residue.get_resname())\n",
    "    return protein_sequence\n",
    "    print(protein_sequence)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "0011d90c-fd62-4066-9071-a8f5cec351dc",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>pdb_mut_chain</th>\n",
       "      <th>pH</th>\n",
       "      <th>TEMP</th>\n",
       "      <th>ddG</th>\n",
       "      <th>type</th>\n",
       "      <th>ddG_DDMut</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1A43_C218S_A</td>\n",
       "      <td>7.3</td>\n",
       "      <td>25.0</td>\n",
       "      <td>-3.70</td>\n",
       "      <td>Forward</td>\n",
       "      <td>-3.64</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1A43_E159D_A</td>\n",
       "      <td>7.3</td>\n",
       "      <td>25.0</td>\n",
       "      <td>-4.55</td>\n",
       "      <td>Forward</td>\n",
       "      <td>-1.50</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>1A43_G156A_A</td>\n",
       "      <td>7.3</td>\n",
       "      <td>25.0</td>\n",
       "      <td>-2.40</td>\n",
       "      <td>Forward</td>\n",
       "      <td>-1.00</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>1A43_R167A_A</td>\n",
       "      <td>7.3</td>\n",
       "      <td>25.0</td>\n",
       "      <td>-4.55</td>\n",
       "      <td>Forward</td>\n",
       "      <td>-0.83</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>1A43_W184A_A</td>\n",
       "      <td>7.3</td>\n",
       "      <td>25.0</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>Forward</td>\n",
       "      <td>-1.24</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12903</th>\n",
       "      <td>5VP3_K39R_A</td>\n",
       "      <td>8.0</td>\n",
       "      <td>25.0</td>\n",
       "      <td>-0.41</td>\n",
       "      <td>Reverse</td>\n",
       "      <td>-0.29</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12904</th>\n",
       "      <td>5VP3_G128S_A</td>\n",
       "      <td>8.0</td>\n",
       "      <td>25.0</td>\n",
       "      <td>0.38</td>\n",
       "      <td>Reverse</td>\n",
       "      <td>1.80</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12905</th>\n",
       "      <td>5VP3_T183V_A</td>\n",
       "      <td>8.0</td>\n",
       "      <td>25.0</td>\n",
       "      <td>-0.35</td>\n",
       "      <td>Reverse</td>\n",
       "      <td>1.24</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12906</th>\n",
       "      <td>6DS9_Q41E_A</td>\n",
       "      <td>8.5</td>\n",
       "      <td>25.0</td>\n",
       "      <td>-0.20</td>\n",
       "      <td>Reverse</td>\n",
       "      <td>1.17</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12907</th>\n",
       "      <td>6EW5_G38P_A</td>\n",
       "      <td>7.5</td>\n",
       "      <td>20.0</td>\n",
       "      <td>3.51</td>\n",
       "      <td>Reverse</td>\n",
       "      <td>2.26</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>12908 rows × 6 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      pdb_mut_chain   pH  TEMP   ddG     type  ddG_DDMut\n",
       "0      1A43_C218S_A  7.3  25.0 -3.70  Forward      -3.64\n",
       "1      1A43_E159D_A  7.3  25.0 -4.55  Forward      -1.50\n",
       "2      1A43_G156A_A  7.3  25.0 -2.40  Forward      -1.00\n",
       "3      1A43_R167A_A  7.3  25.0 -4.55  Forward      -0.83\n",
       "4      1A43_W184A_A  7.3  25.0 -0.70  Forward      -1.24\n",
       "...             ...  ...   ...   ...      ...        ...\n",
       "12903   5VP3_K39R_A  8.0  25.0 -0.41  Reverse      -0.29\n",
       "12904  5VP3_G128S_A  8.0  25.0  0.38  Reverse       1.80\n",
       "12905  5VP3_T183V_A  8.0  25.0 -0.35  Reverse       1.24\n",
       "12906   6DS9_Q41E_A  8.5  25.0 -0.20  Reverse       1.17\n",
       "12907   6EW5_G38P_A  7.5  20.0  3.51  Reverse       2.26\n",
       "\n",
       "[12908 rows x 6 columns]"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df = pd.read_csv(\"data_backend/S9028.csv\")\n",
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "8399654d-0c4d-4b06-8a14-71e038a24e25",
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'1AAR-5.0-25.0': {'mutant': ['F45W',\n",
       "   'H68E',\n",
       "   'H68Q',\n",
       "   'K27Q',\n",
       "   'K29N',\n",
       "   'K29Q',\n",
       "   'K6E',\n",
       "   'K6Q',\n",
       "   'R42E',\n",
       "   'R72Q'],\n",
       "  'score': [0.32, 0.77, 0.55, -1.91, -1.48, -1.67, 0.53, 0.26, 1.63, -0.33]},\n",
       " '1AJ3-7.0-25.0': {'mutant': ['A102G',\n",
       "   'A104G',\n",
       "   'A54G',\n",
       "   'A58G',\n",
       "   'A89G',\n",
       "   'D17A',\n",
       "   'D17G',\n",
       "   'D68A',\n",
       "   'D68G',\n",
       "   'D93A',\n",
       "   'D93G',\n",
       "   'E25A',\n",
       "   'E25G',\n",
       "   'F12A',\n",
       "   'F12L',\n",
       "   'F91A',\n",
       "   'F91L',\n",
       "   'H49A',\n",
       "   'H59A',\n",
       "   'I23A',\n",
       "   'I23V',\n",
       "   'I63A',\n",
       "   'I63V',\n",
       "   'I84A',\n",
       "   'I84V',\n",
       "   'K26A',\n",
       "   'K47A',\n",
       "   'K47G',\n",
       "   'K72A',\n",
       "   'K72G',\n",
       "   'K96A',\n",
       "   'K96G',\n",
       "   'L45A',\n",
       "   'L52A',\n",
       "   'L56A',\n",
       "   'L73A',\n",
       "   'L88A',\n",
       "   'L98A',\n",
       "   'M16A',\n",
       "   'N44A',\n",
       "   'N44G',\n",
       "   'Q100A',\n",
       "   'Q100G',\n",
       "   'Q64A',\n",
       "   'Q64G',\n",
       "   'Q86A',\n",
       "   'Q86G',\n",
       "   'R105A',\n",
       "   'R14A',\n",
       "   'R14G',\n",
       "   'R51A',\n",
       "   'R51G',\n",
       "   'S21A',\n",
       "   'S21G',\n",
       "   'T40A',\n",
       "   'T40G',\n",
       "   'V30A',\n",
       "   'V42A',\n",
       "   'V66A',\n",
       "   'W95F',\n",
       "   'A103G',\n",
       "   'A57G',\n",
       "   'H10A',\n",
       "   'H10G',\n",
       "   'K71A',\n",
       "   'K71G',\n",
       "   'Q85A',\n",
       "   'Q85G'],\n",
       "  'score': [-2.6,\n",
       "   -1.8,\n",
       "   -1.1,\n",
       "   -1.1,\n",
       "   -1.1,\n",
       "   -0.2,\n",
       "   -1.2,\n",
       "   -0.1,\n",
       "   -1.3,\n",
       "   0.7,\n",
       "   -0.3,\n",
       "   0.1,\n",
       "   -1.1,\n",
       "   -3.7,\n",
       "   -1.3,\n",
       "   -2.8,\n",
       "   0.5,\n",
       "   -1.4,\n",
       "   -2.3,\n",
       "   -3.6,\n",
       "   -1.6,\n",
       "   -2.8,\n",
       "   -0.6,\n",
       "   -2.0,\n",
       "   -0.6,\n",
       "   0.0,\n",
       "   0.4,\n",
       "   -0.5,\n",
       "   -0.1,\n",
       "   -1.4,\n",
       "   -0.4,\n",
       "   -1.3,\n",
       "   -0.2,\n",
       "   -2.8,\n",
       "   -3.8,\n",
       "   -2.4,\n",
       "   -2.8,\n",
       "   -3.8,\n",
       "   -2.2,\n",
       "   0.2,\n",
       "   -0.4,\n",
       "   0.4,\n",
       "   -0.7,\n",
       "   -0.7,\n",
       "   -1.8,\n",
       "   0.0,\n",
       "   -1.3,\n",
       "   0.0,\n",
       "   -0.3,\n",
       "   -1.9,\n",
       "   0.3,\n",
       "   -0.6,\n",
       "   0.5,\n",
       "   -0.5,\n",
       "   0.3,\n",
       "   -0.1,\n",
       "   -0.2,\n",
       "   -0.4,\n",
       "   -2.3,\n",
       "   -2.1,\n",
       "   -1.8,\n",
       "   -1.1,\n",
       "   0.5,\n",
       "   -0.5,\n",
       "   -0.1,\n",
       "   -1.4,\n",
       "   0.0,\n",
       "   -1.3]},\n",
       " '1AMQ-7.5-25.0': {'mutant': ['C191A',\n",
       "   'C191F',\n",
       "   'C191G',\n",
       "   'C191R',\n",
       "   'C191S',\n",
       "   'C191W',\n",
       "   'C191Y',\n",
       "   'C192A',\n",
       "   'C192S',\n",
       "   'C270A',\n",
       "   'C401A',\n",
       "   'C401S',\n",
       "   'C82A',\n",
       "   'C82S',\n",
       "   'D15A',\n",
       "   'E265K',\n",
       "   'E265Q',\n",
       "   'E7A',\n",
       "   'F6A',\n",
       "   'I9A',\n",
       "   'K68E',\n",
       "   'K68M',\n",
       "   'N294D',\n",
       "   'N294R',\n",
       "   'N297R',\n",
       "   'R266K',\n",
       "   'R266M',\n",
       "   'T10A'],\n",
       "  'score': [-1.12,\n",
       "   -0.9,\n",
       "   -0.02,\n",
       "   -1.69,\n",
       "   -1.44,\n",
       "   -2.25,\n",
       "   -1.05,\n",
       "   -1.21,\n",
       "   -0.99,\n",
       "   -1.68,\n",
       "   1.06,\n",
       "   -1.79,\n",
       "   -0.45,\n",
       "   -2.44,\n",
       "   -5.6,\n",
       "   -7.35,\n",
       "   -5.85,\n",
       "   -3.4,\n",
       "   -7.35,\n",
       "   -5.0,\n",
       "   -4.85,\n",
       "   -5.05,\n",
       "   0.4,\n",
       "   -4.3,\n",
       "   -5.15,\n",
       "   -6.3,\n",
       "   -3.6,\n",
       "   -1.3]},\n",
       " '1APS-5.5-28.0': {'mutant': ['A30G',\n",
       "   'E83D',\n",
       "   'F22L',\n",
       "   'G45A',\n",
       "   'I75V',\n",
       "   'I86V',\n",
       "   'L89A',\n",
       "   'T42A',\n",
       "   'T78S',\n",
       "   'V13A',\n",
       "   'V17A',\n",
       "   'V20A',\n",
       "   'V36A',\n",
       "   'V39A',\n",
       "   'V47A',\n",
       "   'V51A',\n",
       "   'W38F',\n",
       "   'W64A',\n",
       "   'Y11F',\n",
       "   'Y11I',\n",
       "   'Y25A'],\n",
       "  'score': [-1.65,\n",
       "   -1.51,\n",
       "   -1.29,\n",
       "   -1.73,\n",
       "   -1.41,\n",
       "   -1.57,\n",
       "   -1.67,\n",
       "   -1.84,\n",
       "   -1.41,\n",
       "   -2.63,\n",
       "   -1.84,\n",
       "   -0.28,\n",
       "   -2.54,\n",
       "   -1.63,\n",
       "   -1.87,\n",
       "   -1.88,\n",
       "   -0.02,\n",
       "   -1.5,\n",
       "   1.04,\n",
       "   -2.24,\n",
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       "   0.69]},\n",
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       "   'I59V',\n",
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       "   -1.32,\n",
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       "   -1.6,\n",
       "   -1.12,\n",
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       "   -0.43,\n",
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       "   'A248I',\n",
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       "   'A248V',\n",
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       "   -0.6,\n",
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       "   -4.81,\n",
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       "   -1.09,\n",
       "   -2.85,\n",
       "   -1.3,\n",
       "   -2.37,\n",
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       "   -7.29,\n",
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       "   -0.98,\n",
       "   -0.46,\n",
       "   -1.05,\n",
       "   -0.75,\n",
       "   -2.41,\n",
       "   -0.38,\n",
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       "   'E107F',\n",
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       "   'E107I',\n",
       "   'E107K',\n",
       "   'E107L',\n",
       "   'E107Q',\n",
       "   'E107R',\n",
       "   'E107S',\n",
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       "   'E107V',\n",
       "   'E107Y',\n",
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       "   'S124F',\n",
       "   'S124G',\n",
       "   'S124H',\n",
       "   'S124I',\n",
       "   'S124K',\n",
       "   'S124L',\n",
       "   'S124N',\n",
       "   'S124R',\n",
       "   'S124T',\n",
       "   'S124V',\n",
       "   'S124Y',\n",
       "   'T127A',\n",
       "   'E24A',\n",
       "   'E24D',\n",
       "   'E24F',\n",
       "   'E24G',\n",
       "   'E24H',\n",
       "   'E24I',\n",
       "   'E24K',\n",
       "   'E24L',\n",
       "   'E24P',\n",
       "   'E24Q',\n",
       "   'E24R',\n",
       "   'E24S',\n",
       "   'E24T',\n",
       "   'E24V',\n",
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       "   'S41G',\n",
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       "   'S41I',\n",
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       "   'S41L',\n",
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       "   -0.74,\n",
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       "   -1.9,\n",
       "   -1.68,\n",
       "   -1.25,\n",
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       "   -0.37,\n",
       "   -0.73,\n",
       "   -0.18,\n",
       "   -1.65,\n",
       "   -1.1,\n",
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       "   'A885G',\n",
       "   'E887A',\n",
       "   'E887G',\n",
       "   'I809A',\n",
       "   'I809V',\n",
       "   'I821A',\n",
       "   'I821V',\n",
       "   'I830A',\n",
       "   'I830V',\n",
       "   'I833A',\n",
       "   'I833V',\n",
       "   'I849A',\n",
       "   'I860A',\n",
       "   'I860V',\n",
       "   'L835A',\n",
       "   'L851A',\n",
       "   'L863A',\n",
       "   'L873A',\n",
       "   'S875A',\n",
       "   'S882A',\n",
       "   'T867S',\n",
       "   'V811A',\n",
       "   'V871A',\n",
       "   'Y837A',\n",
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       "   'Y858G',\n",
       "   'Y869F',\n",
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       "   -0.14,\n",
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       "   -3.58,\n",
       "   -0.28,\n",
       "   -1.63,\n",
       "   -0.37,\n",
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       "   -1.91,\n",
       "   -0.88,\n",
       "   -4.13,\n",
       "   -2.88,\n",
       "   -3.96,\n",
       "   -2.81,\n",
       "   -0.27,\n",
       "   -2.58,\n",
       "   -1.26,\n",
       "   -1.4,\n",
       "   -2.69,\n",
       "   -3.96,\n",
       "   -1.21,\n",
       "   -4.06,\n",
       "   -3.09,\n",
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       "   'H68Q',\n",
       "   'K27Q',\n",
       "   'K29N',\n",
       "   'K29Q',\n",
       "   'K6E',\n",
       "   'K6Q',\n",
       "   'R42E',\n",
       "   'R72Q'],\n",
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       " '1UZC-5.7-9.9': {'mutant': ['A17G',\n",
       "   'A20G',\n",
       "   'A39G',\n",
       "   'A51G',\n",
       "   'A53G',\n",
       "   'A61G',\n",
       "   'A64G',\n",
       "   'D46N',\n",
       "   'E15A',\n",
       "   'E15G',\n",
       "   'E27A',\n",
       "   'E27G',\n",
       "   'I43V',\n",
       "   'I44A',\n",
       "   'I44G',\n",
       "   'I44V',\n",
       "   'K26A',\n",
       "   'K26G',\n",
       "   'K58A',\n",
       "   'L24A',\n",
       "   'L52A',\n",
       "   'M42A',\n",
       "   'N33G',\n",
       "   'Q19A',\n",
       "   'Q19G',\n",
       "   'Q38A',\n",
       "   'Q38G',\n",
       "   'Q60A',\n",
       "   'Q60G',\n",
       "   'S32A',\n",
       "   'S35A',\n",
       "   'S50A',\n",
       "   'S50G',\n",
       "   'S56A',\n",
       "   'S56G',\n",
       "   'T13A',\n",
       "   'T13S',\n",
       "   'V30A',\n",
       "   'V67A',\n",
       "   'V67G',\n",
       "   'W11F',\n",
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       "   -1.12,\n",
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       "   -0.4,\n",
       "   -1.02,\n",
       "   -0.62,\n",
       "   -1.57,\n",
       "   -1.21,\n",
       "   -0.09,\n",
       "   -0.4,\n",
       "   -0.3,\n",
       "   0.11,\n",
       "   -0.74,\n",
       "   -2.1,\n",
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       "   -1.37,\n",
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       "   -0.37,\n",
       "   -1.57,\n",
       "   0.31,\n",
       "   -0.8,\n",
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       "   -0.4,\n",
       "   -0.54,\n",
       "   -0.99,\n",
       "   0.1,\n",
       "   -3.28,\n",
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       "   -0.31,\n",
       "   0.3,\n",
       "   -2.46,\n",
       "   -0.31,\n",
       "   -0.72]},\n",
       " '1VQB-7.0-25.0': {'mutant': ['C33S',\n",
       "   'D36C',\n",
       "   'D50H',\n",
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       "   'E30M',\n",
       "   'F68L',\n",
       "   'I47A',\n",
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       "   'I47L',\n",
       "   'I47M',\n",
       "   'I47V',\n",
       "   'K69H',\n",
       "   'K69M',\n",
       "   'L65P',\n",
       "   'M77C',\n",
       "   'T48V',\n",
       "   'V35F',\n",
       "   'V35I',\n",
       "   'V35M',\n",
       "   'V70C',\n",
       "   'A86T',\n",
       "   'A86V',\n",
       "   'C33A',\n",
       "   'C33I',\n",
       "   'C33L',\n",
       "   'C33M',\n",
       "   'C33T',\n",
       "   'C33V',\n",
       "   'D36N',\n",
       "   'E30N',\n",
       "   'E40C',\n",
       "   'E40T',\n",
       "   'F13T',\n",
       "   'F68V',\n",
       "   'F73W',\n",
       "   'H64C',\n",
       "   'I47T',\n",
       "   'I6V',\n",
       "   'I78C',\n",
       "   'I78T',\n",
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       "   'L32W',\n",
       "   'L32Y',\n",
       "   'L37A',\n",
       "   'L37C',\n",
       "   'L37I',\n",
       "   'L37T',\n",
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       "   'L81T',\n",
       "   'L81V',\n",
       "   'M77A',\n",
       "   'M77F',\n",
       "   'M77I',\n",
       "   'M77L',\n",
       "   'M77T',\n",
       "   'M77V',\n",
       "   'R82C',\n",
       "   'S67C',\n",
       "   'S67T',\n",
       "   'T48C',\n",
       "   'T62C',\n",
       "   'T62V',\n",
       "   'V19C',\n",
       "   'V19T',\n",
       "   'V35A',\n",
       "   'V35C',\n",
       "   'V35L',\n",
       "   'V35T',\n",
       "   'V43C',\n",
       "   'V43T',\n",
       "   'V45A',\n",
       "   'V45C',\n",
       "   'V45L',\n",
       "   'V45T',\n",
       "   'V63C',\n",
       "   'V63T',\n",
       "   'V70T',\n",
       "   'Y26R',\n",
       "   'Y41A',\n",
       "   'Y41F'],\n",
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       "   -1.02,\n",
       "   -0.77,\n",
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       "   0.32,\n",
       "   -2.12,\n",
       "   -3.32,\n",
       "   -2.33,\n",
       "   -0.85,\n",
       "   -0.28,\n",
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       "   -1.18,\n",
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       "   -0.7,\n",
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       "   -0.9,\n",
       "   -2.6,\n",
       "   -3.5,\n",
       "   -4.6,\n",
       "   -0.2,\n",
       "   -1.0,\n",
       "   -1.1,\n",
       "   -1.6,\n",
       "   -0.4,\n",
       "   -0.7,\n",
       "   -5.0,\n",
       "   0.8,\n",
       "   0.5,\n",
       "   -7.4,\n",
       "   -0.7,\n",
       "   -4.4,\n",
       "   -6.6,\n",
       "   -1.3,\n",
       "   0.8,\n",
       "   1.1,\n",
       "   -0.9,\n",
       "   -1.6,\n",
       "   2.8,\n",
       "   1.0,\n",
       "   -7.7,\n",
       "   -4.6,\n",
       "   -1.4,\n",
       "   -5.2,\n",
       "   -3.5,\n",
       "   -6.1,\n",
       "   -4.1,\n",
       "   -1.9,\n",
       "   -5.7,\n",
       "   -2.9,\n",
       "   -3.7,\n",
       "   -5.1,\n",
       "   -0.2,\n",
       "   -2.1,\n",
       "   -0.2,\n",
       "   1.6,\n",
       "   -1.2,\n",
       "   -0.8,\n",
       "   1.2,\n",
       "   -1.5,\n",
       "   -3.7,\n",
       "   -1.6,\n",
       "   -0.8,\n",
       "   -0.7,\n",
       "   1.3,\n",
       "   -0.3,\n",
       "   -0.6,\n",
       "   -2.2,\n",
       "   -1.4,\n",
       "   -2.7,\n",
       "   -5.3,\n",
       "   -2.1,\n",
       "   -1.6,\n",
       "   -2.1,\n",
       "   -0.1,\n",
       "   -3.0,\n",
       "   -3.5,\n",
       "   -4.1,\n",
       "   -5.0,\n",
       "   -3.5,\n",
       "   -0.4,\n",
       "   -0.4,\n",
       "   -0.6]},\n",
       " '1WQ5-9.0-50.0': {'mutant': ['C118A',\n",
       "   'C118S',\n",
       "   'C118V',\n",
       "   'C154A',\n",
       "   'C154S',\n",
       "   'C154V',\n",
       "   'C81A',\n",
       "   'C81G',\n",
       "   'C81S',\n",
       "   'C81V'],\n",
       "  'score': [-1.36,\n",
       "   -2.27,\n",
       "   -1.34,\n",
       "   -1.03,\n",
       "   -1.72,\n",
       "   -1.12,\n",
       "   -0.69,\n",
       "   -1.58,\n",
       "   -1.41,\n",
       "   -1.32]},\n",
       " '1WQ5-7.8-25.0': {'mutant': ['F22L',\n",
       "   'G211D',\n",
       "   'G211S',\n",
       "   'G211V',\n",
       "   'G211W',\n",
       "   'G234D',\n",
       "   'G234K',\n",
       "   'I37A',\n",
       "   'L127A',\n",
       "   'L176A',\n",
       "   'L50A',\n",
       "   'L99A',\n",
       "   'Y175C',\n",
       "   'I95A',\n",
       "   'L100A',\n",
       "   'P93S',\n",
       "   'Y102A'],\n",
       "  'score': [1.4,\n",
       "   -0.8,\n",
       "   -0.15,\n",
       "   1.05,\n",
       "   -1.95,\n",
       "   3.4,\n",
       "   0.2,\n",
       "   -4.42,\n",
       "   -1.28,\n",
       "   -4.01,\n",
       "   -2.99,\n",
       "   -4.07,\n",
       "   -0.6,\n",
       "   -0.3,\n",
       "   -3.5,\n",
       "   -4.1,\n",
       "   -2.8]},\n",
       " '1YYJ-5.0-25.0': {'mutant': ['A20G',\n",
       "   'A23G',\n",
       "   'A36G',\n",
       "   'A37G',\n",
       "   'A40G',\n",
       "   'A87G',\n",
       "   'A90G',\n",
       "   'A91G',\n",
       "   'D73A',\n",
       "   'E18A',\n",
       "   'F61A',\n",
       "   'F65A',\n",
       "   'I17A',\n",
       "   'I72A',\n",
       "   'I98A',\n",
       "   'K15A',\n",
       "   'K27A',\n",
       "   'K27G',\n",
       "   'K51G',\n",
       "   'L10A',\n",
       "   'L14A',\n",
       "   'L30A',\n",
       "   'L38G',\n",
       "   'L3A',\n",
       "   'L48A',\n",
       "   'L68A',\n",
       "   'L76A',\n",
       "   'L94A',\n",
       "   'M33A',\n",
       "   'M58A',\n",
       "   'R34A',\n",
       "   'R34G',\n",
       "   'V69G',\n",
       "   'V84A',\n",
       "   'W7M',\n",
       "   'Y101A',\n",
       "   'Y105A'],\n",
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       "   -2.38,\n",
       "   -2.61,\n",
       "   -4.15,\n",
       "   -1.41,\n",
       "   -3.2,\n",
       "   -2.34,\n",
       "   -1.6,\n",
       "   -1.57,\n",
       "   1.3,\n",
       "   -4.52,\n",
       "   -1.92,\n",
       "   -1.3,\n",
       "   -4.79,\n",
       "   -3.48,\n",
       "   -0.2,\n",
       "   -0.17,\n",
       "   -1.0,\n",
       "   -1.32,\n",
       "   -1.86,\n",
       "   -1.92,\n",
       "   -2.83,\n",
       "   -1.44,\n",
       "   -1.6,\n",
       "   -3.73,\n",
       "   -3.88,\n",
       "   -3.48,\n",
       "   -1.5,\n",
       "   -2.97,\n",
       "   -2.91,\n",
       "   -2.25,\n",
       "   -3.26,\n",
       "   -3.61,\n",
       "   -3.42,\n",
       "   -0.85,\n",
       "   0.52,\n",
       "   -2.36]},\n",
       " '2ABD-5.3-5.0': {'mutant': ['A69G',\n",
       "   'D21H',\n",
       "   'F26A',\n",
       "   'I39A',\n",
       "   'I74A',\n",
       "   'K32R',\n",
       "   'P19A',\n",
       "   'P44A',\n",
       "   'A34G',\n",
       "   'A9G',\n",
       "   'D21A',\n",
       "   'E67A',\n",
       "   'F5A',\n",
       "   'K32A',\n",
       "   'K32E',\n",
       "   'K52M',\n",
       "   'K54A',\n",
       "   'K54M',\n",
       "   'L15A',\n",
       "   'L25A',\n",
       "   'L80A',\n",
       "   'Q33A',\n",
       "   'T35A',\n",
       "   'V12A',\n",
       "   'V77A',\n",
       "   'Y28A',\n",
       "   'Y28F',\n",
       "   'Y28N',\n",
       "   'Y31N',\n",
       "   'Y73A',\n",
       "   'Y73F'],\n",
       "  'score': [-2.28,\n",
       "   -0.56,\n",
       "   -1.79,\n",
       "   -1.05,\n",
       "   -1.7,\n",
       "   -1.83,\n",
       "   -1.07,\n",
       "   -1.4,\n",
       "   -1.57,\n",
       "   -1.81,\n",
       "   0.42,\n",
       "   -0.36,\n",
       "   -2.52,\n",
       "   -1.02,\n",
       "   -1.68,\n",
       "   0.18,\n",
       "   -0.86,\n",
       "   0.27,\n",
       "   -3.1,\n",
       "   -1.02,\n",
       "   -3.7,\n",
       "   -3.66,\n",
       "   -1.09,\n",
       "   -1.69,\n",
       "   -1.14,\n",
       "   -2.47,\n",
       "   -1.06,\n",
       "   -2.23,\n",
       "   -1.52,\n",
       "   -4.83,\n",
       "   0.27]},\n",
       " '2IMM-7.4-20.0': {'mutant': ['A100G',\n",
       "   'A15L',\n",
       "   'F32Y',\n",
       "   'K24R',\n",
       "   'L106I',\n",
       "   'M21I',\n",
       "   'M21L',\n",
       "   'N90Q',\n",
       "   'Q79E',\n",
       "   'T63S'],\n",
       "  'score': [0.02, 1.36, 0.38, -0.17, 0.36, 0.24, -0.31, 1.05, -0.41, 0.29]},\n",
       " '2LZM-3.0-51.55': {'mutant': ['A130S',\n",
       "   'A134S',\n",
       "   'A41S',\n",
       "   'A42S',\n",
       "   'A49S',\n",
       "   'A73S',\n",
       "   'A82S',\n",
       "   'A93S',\n",
       "   'A98S',\n",
       "   'V75T',\n",
       "   'V87T'],\n",
       "  'score': [-1.0, -0.1, -0.6, -2.3, -0.5, -0.4, -0.3, -0.2, -2.5, -1.3, -1.6]},\n",
       " '2LZM-6.5-64.7': {'mutant': ['A93P',\n",
       "   'G113A',\n",
       "   'I3A',\n",
       "   'I3D',\n",
       "   'I3E',\n",
       "   'I3F',\n",
       "   'I3G',\n",
       "   'I3L',\n",
       "   'I3M',\n",
       "   'I3S',\n",
       "   'I3T',\n",
       "   'I3V',\n",
       "   'I3W',\n",
       "   'I3Y',\n",
       "   'K124G',\n",
       "   'K60P',\n",
       "   'N55G',\n",
       "   'I3C'],\n",
       "  'score': [0.1,\n",
       "   0.3,\n",
       "   -0.7,\n",
       "   -3.2,\n",
       "   -2.0,\n",
       "   -1.1,\n",
       "   -2.1,\n",
       "   0.4,\n",
       "   -0.9,\n",
       "   -1.7,\n",
       "   -2.3,\n",
       "   -0.4,\n",
       "   -2.8,\n",
       "   -2.3,\n",
       "   -0.1,\n",
       "   0.0,\n",
       "   -0.6,\n",
       "   -1.2]},\n",
       " '2LZM-5.4-66.48': {'mutant': ['E11A',\n",
       "   'E11F',\n",
       "   'E11M',\n",
       "   'G30A',\n",
       "   'G30F',\n",
       "   'N132F',\n",
       "   'N132I',\n",
       "   'N132M',\n",
       "   'S117I',\n",
       "   'S117V'],\n",
       "  'score': [1.1, 1.7, 1.6, 0.1, -1.5, 1.3, 1.2, 1.5, 1.7, 2.0]},\n",
       " '2LZM-5.4-59.0': {'mutant': ['I58T',\n",
       "   'N101A',\n",
       "   'Q105M',\n",
       "   'T152A',\n",
       "   'T152C',\n",
       "   'T152I',\n",
       "   'T152S',\n",
       "   'T152V',\n",
       "   'V149C',\n",
       "   'V149G',\n",
       "   'V149S',\n",
       "   'V149T'],\n",
       "  'score': [-3.4,\n",
       "   -1.5,\n",
       "   -1.2,\n",
       "   -1.5,\n",
       "   -0.5,\n",
       "   -0.4,\n",
       "   -2.0,\n",
       "   0.2,\n",
       "   -2.0,\n",
       "   -4.9,\n",
       "   -4.4,\n",
       "   -3.0]},\n",
       " '2LZM-3.01-51.68': {'mutant': ['S44C',\n",
       "   'S44D',\n",
       "   'S44E',\n",
       "   'S44F',\n",
       "   'S44G',\n",
       "   'S44H',\n",
       "   'S44I',\n",
       "   'S44K',\n",
       "   'S44L',\n",
       "   'S44M',\n",
       "   'S44N',\n",
       "   'S44P',\n",
       "   'S44Q',\n",
       "   'S44R',\n",
       "   'S44T',\n",
       "   'S44V',\n",
       "   'S44W',\n",
       "   'S44Y'],\n",
       "  'score': [-0.11,\n",
       "   -0.11,\n",
       "   0.0,\n",
       "   0.06,\n",
       "   -0.53,\n",
       "   0.04,\n",
       "   0.31,\n",
       "   0.2,\n",
       "   0.39,\n",
       "   0.33,\n",
       "   -0.14,\n",
       "   -3.03,\n",
       "   0.27,\n",
       "   0.24,\n",
       "   0.01,\n",
       "   0.1,\n",
       "   0.05,\n",
       "   0.19]},\n",
       " '2RN2-3.2-53.0': {'mutant': ['A52C',\n",
       "   'A52D',\n",
       "   'A52E',\n",
       "   'A52G',\n",
       "   'A52H',\n",
       "   'A52I',\n",
       "   'A52K',\n",
       "   'A52L',\n",
       "   'A52M',\n",
       "   'A52N',\n",
       "   'A52P',\n",
       "   'A52Q',\n",
       "   'A52S',\n",
       "   'A52T',\n",
       "   'A52V',\n",
       "   'A52Y',\n",
       "   'A52F'],\n",
       "  'score': [0.8,\n",
       "   -1.9,\n",
       "   -1.5,\n",
       "   -2.7,\n",
       "   -3.6,\n",
       "   1.9,\n",
       "   -5.9,\n",
       "   1.3,\n",
       "   0.5,\n",
       "   -1.8,\n",
       "   -1.6,\n",
       "   -1.2,\n",
       "   -1.8,\n",
       "   -0.8,\n",
       "   1.7,\n",
       "   -2.3,\n",
       "   0.5]},\n",
       " '2RN2-6.8-48.1': {'mutant': ['D10A',\n",
       "   'D10E',\n",
       "   'D10H',\n",
       "   'D10N',\n",
       "   'D10S',\n",
       "   'D70A',\n",
       "   'D70E',\n",
       "   'D70N',\n",
       "   'E48A',\n",
       "   'E48D',\n",
       "   'E48Q'],\n",
       "  'score': [3.4,\n",
       "   1.04,\n",
       "   1.65,\n",
       "   0.99,\n",
       "   1.95,\n",
       "   0.65,\n",
       "   0.25,\n",
       "   0.89,\n",
       "   -0.23,\n",
       "   -0.05,\n",
       "   0.15]},\n",
       " '3HHR-8.0-20.0': {'mutant': ['E74A',\n",
       "   'E74D',\n",
       "   'E74L',\n",
       "   'E74Q',\n",
       "   'E74S',\n",
       "   'E74T',\n",
       "   'S71A',\n",
       "   'S71Q',\n",
       "   'S71T',\n",
       "   'S71V'],\n",
       "  'score': [-0.95,\n",
       "   -1.26,\n",
       "   -1.01,\n",
       "   -0.71,\n",
       "   -1.01,\n",
       "   -1.13,\n",
       "   -1.12,\n",
       "   -1.37,\n",
       "   -0.2,\n",
       "   -1.26]},\n",
       " '3SSI-7.0-82.21': {'mutant': ['M103A',\n",
       "   'M103G',\n",
       "   'M103I',\n",
       "   'M103L',\n",
       "   'M103V',\n",
       "   'V13A',\n",
       "   'V13F',\n",
       "   'V13I',\n",
       "   'V13L',\n",
       "   'V13M',\n",
       "   'D83C',\n",
       "   'D83N'],\n",
       "  'score': [-2.32,\n",
       "   -6.82,\n",
       "   -1.89,\n",
       "   0.15,\n",
       "   -1.84,\n",
       "   -6.78,\n",
       "   -5.69,\n",
       "   -0.84,\n",
       "   -2.21,\n",
       "   -5.92,\n",
       "   0.03,\n",
       "   0.88]},\n",
       " '4LYZ-6.4-74.0': {'mutant': ['A31I',\n",
       "   'A31L',\n",
       "   'A31V',\n",
       "   'D101A',\n",
       "   'D101E',\n",
       "   'D101F',\n",
       "   'D101G',\n",
       "   'D101K',\n",
       "   'D101N',\n",
       "   'D101Q',\n",
       "   'D101R',\n",
       "   'D101S',\n",
       "   'F34Y',\n",
       "   'F3Y',\n",
       "   'G102R',\n",
       "   'G102V',\n",
       "   'H15L',\n",
       "   'I55A',\n",
       "   'I55F',\n",
       "   'I55L',\n",
       "   'I55M',\n",
       "   'I55T',\n",
       "   'I55V',\n",
       "   'N19K',\n",
       "   'N77H',\n",
       "   'Q121H',\n",
       "   'R114H',\n",
       "   'R21Q',\n",
       "   'R68K',\n",
       "   'R73K',\n",
       "   'S91A',\n",
       "   'S91D',\n",
       "   'S91T',\n",
       "   'S91V',\n",
       "   'S91Y',\n",
       "   'T40I',\n",
       "   'T40S'],\n",
       "  'score': [1.4,\n",
       "   1.8,\n",
       "   1.2,\n",
       "   0.76,\n",
       "   0.0,\n",
       "   0.72,\n",
       "   0.45,\n",
       "   0.19,\n",
       "   0.04,\n",
       "   -0.08,\n",
       "   0.27,\n",
       "   0.87,\n",
       "   0.19,\n",
       "   -0.45,\n",
       "   0.38,\n",
       "   -0.04,\n",
       "   0.76,\n",
       "   -4.4,\n",
       "   -2.46,\n",
       "   -0.45,\n",
       "   -2.27,\n",
       "   -4.96,\n",
       "   -0.91,\n",
       "   -1.06,\n",
       "   -0.38,\n",
       "   -0.45,\n",
       "   0.68,\n",
       "   -0.15,\n",
       "   -0.04,\n",
       "   0.23,\n",
       "   -0.15,\n",
       "   -2.31,\n",
       "   0.99,\n",
       "   -0.08,\n",
       "   -3.07,\n",
       "   -2.2,\n",
       "   -0.27]},\n",
       " '1FTG-7.0-43.25': {'mutant': ['D75K',\n",
       "   'E107A',\n",
       "   'E20K',\n",
       "   'E40K',\n",
       "   'E72K',\n",
       "   'G68A',\n",
       "   'I21A',\n",
       "   'I21G',\n",
       "   'L50A',\n",
       "   'Q111G',\n",
       "   'Q99A'],\n",
       "  'score': [0.4, 0.15, 0.27, 0.17, 0.33, 0.38, -0.02, 0.17, 0.02, 0.22, 0.43]},\n",
       " '1PGA-5.5-25.0': {'mutant': ['A23P',\n",
       "   'A24P',\n",
       "   'A48P',\n",
       "   'D36P',\n",
       "   'G9P',\n",
       "   'K10P',\n",
       "   'T25P',\n",
       "   'T2P',\n",
       "   'V21P',\n",
       "   'V29P'],\n",
       "  'score': [-0.3, -0.5, -0.7, -3.1, -2.4, -0.2, -2.8, -2.7, 0.5, -3.5]},\n",
       " '1RGG-7.0-25.0': {'mutant': ['D17K',\n",
       "   'D25H',\n",
       "   'E41K',\n",
       "   'E74K',\n",
       "   'Y30F',\n",
       "   'Y49F',\n",
       "   'Y51F',\n",
       "   'Y52F',\n",
       "   'Y55F',\n",
       "   'Y80F',\n",
       "   'Y81F',\n",
       "   'Y86F'],\n",
       "  'score': [-1.1,\n",
       "   0.9,\n",
       "   -1.2,\n",
       "   1.1,\n",
       "   0.4,\n",
       "   -0.2,\n",
       "   -2.3,\n",
       "   -3.6,\n",
       "   -0.6,\n",
       "   -1.5,\n",
       "   -1.2,\n",
       "   -0.3]},\n",
       " '1RGG-7.0-52.6': {'mutant': ['D79E',\n",
       "   'D79F',\n",
       "   'D79H',\n",
       "   'D79K',\n",
       "   'D79L',\n",
       "   'D79N',\n",
       "   'D79R',\n",
       "   'D79W',\n",
       "   'D79Y',\n",
       "   'Q94K'],\n",
       "  'score': [-0.3, 3.0, 1.8, 2.3, 2.7, 1.8, 2.7, 2.3, 2.9, 0.3]},\n",
       " '1RGG-7.0-48.4': {'mutant': ['N39A',\n",
       "   'N39D',\n",
       "   'N39S',\n",
       "   'T16V',\n",
       "   'T18V',\n",
       "   'T56V',\n",
       "   'T59V',\n",
       "   'T5V',\n",
       "   'T67V',\n",
       "   'T72V',\n",
       "   'T82V',\n",
       "   'V2T',\n",
       "   'V36T',\n",
       "   'V43T',\n",
       "   'V57T'],\n",
       "  'score': [-2.2,\n",
       "   -1.5,\n",
       "   -2.3,\n",
       "   0.3,\n",
       "   -1.4,\n",
       "   -1.9,\n",
       "   -1.7,\n",
       "   0.0,\n",
       "   0.0,\n",
       "   -0.2,\n",
       "   -1.7,\n",
       "   -0.9,\n",
       "   -1.3,\n",
       "   -0.5,\n",
       "   -4.4]},\n",
       " '1WQ5-7.0-25.0': {'mutant': ['E49A',\n",
       "   'E49C',\n",
       "   'E49D',\n",
       "   'E49F',\n",
       "   'E49G',\n",
       "   'E49H',\n",
       "   'E49I',\n",
       "   'E49K',\n",
       "   'E49L',\n",
       "   'E49M',\n",
       "   'E49N',\n",
       "   'E49Q',\n",
       "   'E49S',\n",
       "   'E49T',\n",
       "   'E49V',\n",
       "   'E49W',\n",
       "   'E49Y',\n",
       "   'E49P',\n",
       "   'P132A',\n",
       "   'P132G',\n",
       "   'P207A',\n",
       "   'P28A',\n",
       "   'P28G',\n",
       "   'P96A'],\n",
       "  'score': [-0.08,\n",
       "   0.01,\n",
       "   -0.8,\n",
       "   -0.86,\n",
       "   0.08,\n",
       "   0.33,\n",
       "   0.46,\n",
       "   0.2,\n",
       "   0.44,\n",
       "   -0.05,\n",
       "   -0.69,\n",
       "   -0.23,\n",
       "   -0.59,\n",
       "   -0.62,\n",
       "   0.14,\n",
       "   -0.97,\n",
       "   -0.17,\n",
       "   0.0,\n",
       "   -0.31,\n",
       "   -0.6,\n",
       "   -1.31,\n",
       "   -1.51,\n",
       "   -1.6,\n",
       "   -0.38]},\n",
       " '2LZM-5.35-61.0': {'mutant': ['I100V',\n",
       "   'I78V',\n",
       "   'L118I',\n",
       "   'L133F',\n",
       "   'M102L',\n",
       "   'M106I',\n",
       "   'M120Y',\n",
       "   'V103I',\n",
       "   'V149I',\n",
       "   'V87I'],\n",
       "  'score': [-0.4, -0.8, -1.2, -0.3, -1.0, 0.2, -0.1, -0.5, 0.0, -0.3]},\n",
       " '1E0W-6.0-68.0': {'mutant': ['W85A',\n",
       "   'W85F',\n",
       "   'W85H',\n",
       "   'Y172A',\n",
       "   'Y172F',\n",
       "   'Y172S',\n",
       "   'W266A',\n",
       "   'W266F',\n",
       "   'W266H',\n",
       "   'W274A',\n",
       "   'W274F',\n",
       "   'W274H'],\n",
       "  'score': [1.08,\n",
       "   -2.2,\n",
       "   -0.53,\n",
       "   -2.78,\n",
       "   -0.5,\n",
       "   0.86,\n",
       "   -2.58,\n",
       "   -1.82,\n",
       "   -4.0,\n",
       "   2.27,\n",
       "   0.43,\n",
       "   0.14]},\n",
       " '1FC1-7.4-20.0': {'mutant': ['Q347A',\n",
       "   'Y349A',\n",
       "   'T350A',\n",
       "   'L351A',\n",
       "   'T366A',\n",
       "   'L368A',\n",
       "   'K370A',\n",
       "   'K392A',\n",
       "   'T394A',\n",
       "   'P395A',\n",
       "   'V397A',\n",
       "   'L398A',\n",
       "   'D399A',\n",
       "   'F405A',\n",
       "   'Y407A',\n",
       "   'K409A'],\n",
       "  'score': [-1.1,\n",
       "   -0.7,\n",
       "   -0.1,\n",
       "   -1.3,\n",
       "   -2.3,\n",
       "   -2.2,\n",
       "   -1.1,\n",
       "   -0.4,\n",
       "   -0.6,\n",
       "   -3.2,\n",
       "   -0.6,\n",
       "   -0.1,\n",
       "   -0.7,\n",
       "   -2.5,\n",
       "   -2.1,\n",
       "   -2.4]},\n",
       " '1FT8-7.0-25.0': {'mutant': ['L212V',\n",
       "   'M216L',\n",
       "   'L238I',\n",
       "   'I264V',\n",
       "   'L267I',\n",
       "   'V287A',\n",
       "   'L293I',\n",
       "   'L293V',\n",
       "   'L315A',\n",
       "   'L317I',\n",
       "   'S339A',\n",
       "   'L348I',\n",
       "   'L349I'],\n",
       "  'score': [-1.38,\n",
       "   0.27,\n",
       "   -0.35,\n",
       "   -0.64,\n",
       "   -0.11,\n",
       "   -0.16,\n",
       "   -0.8,\n",
       "   -1.41,\n",
       "   -1.65,\n",
       "   -0.85,\n",
       "   0.32,\n",
       "   -0.53,\n",
       "   0.05]},\n",
       " '1G3P-7.0-15.0': {'mutant': ['D160A',\n",
       "   'D160C',\n",
       "   'D160E',\n",
       "   'D160F',\n",
       "   'D160G',\n",
       "   'D160H',\n",
       "   'D160I',\n",
       "   'D160K',\n",
       "   'D160L',\n",
       "   'D160M',\n",
       "   'D160N',\n",
       "   'D160P',\n",
       "   'D160Q',\n",
       "   'D160R',\n",
       "   'D160S',\n",
       "   'D160T',\n",
       "   'D160V',\n",
       "   'D160W',\n",
       "   'D160Y',\n",
       "   'F136V',\n",
       "   'Q137N',\n",
       "   'N138G',\n",
       "   'N139K',\n",
       "   'N139V',\n",
       "   'R144V',\n",
       "   'Q145N',\n",
       "   'A147K'],\n",
       "  'score': [-0.26,\n",
       "   -0.1,\n",
       "   -0.36,\n",
       "   -0.36,\n",
       "   -0.67,\n",
       "   0.05,\n",
       "   -0.93,\n",
       "   -0.33,\n",
       "   -0.55,\n",
       "   -0.5,\n",
       "   0.07,\n",
       "   -0.65,\n",
       "   -0.48,\n",
       "   -0.67,\n",
       "   -0.29,\n",
       "   -0.74,\n",
       "   -1.12,\n",
       "   -0.17,\n",
       "   -0.07,\n",
       "   -3.82,\n",
       "   -1.96,\n",
       "   0.93,\n",
       "   -0.6,\n",
       "   -2.75,\n",
       "   0.91,\n",
       "   0.62,\n",
       "   -0.38]},\n",
       " '1O6X-7.0-25.0': {'mutant': ['V12A',\n",
       "   'E14A',\n",
       "   'I15V',\n",
       "   'E20G',\n",
       "   'I23V',\n",
       "   'L26V',\n",
       "   'A31G',\n",
       "   'D38A',\n",
       "   'F39L',\n",
       "   'K41A',\n",
       "   'A50G',\n",
       "   'H51A',\n",
       "   'V52A',\n",
       "   'N58A',\n",
       "   'Q60G',\n",
       "   'V64G',\n",
       "   'F65A',\n",
       "   'I71V',\n",
       "   'Y73L',\n",
       "   'I75A'],\n",
       "  'score': [-1.45,\n",
       "   -0.35,\n",
       "   -0.46,\n",
       "   -1.21,\n",
       "   0.16,\n",
       "   -1.14,\n",
       "   -0.85,\n",
       "   0.18,\n",
       "   -1.99,\n",
       "   -2.14,\n",
       "   -1.55,\n",
       "   -0.7,\n",
       "   -1.09,\n",
       "   -0.24,\n",
       "   -0.44,\n",
       "   -0.8,\n",
       "   -1.29,\n",
       "   -1.4,\n",
       "   -2.94,\n",
       "   -1.6]},\n",
       " '2PR5-7.9-25.0': {'mutant': ['H22K',\n",
       "   'H22W',\n",
       "   'V25I',\n",
       "   'T30M',\n",
       "   'A33Y',\n",
       "   'T50M',\n",
       "   'T54Y',\n",
       "   'A81M',\n",
       "   'V88L',\n",
       "   'V90I',\n",
       "   'N107F',\n",
       "   'N107Y',\n",
       "   'D109E',\n",
       "   'M111F',\n",
       "   'V120I',\n",
       "   'N124F',\n",
       "   'N124Y'],\n",
       "  'score': [0.3,\n",
       "   1.2,\n",
       "   0.4,\n",
       "   0.5,\n",
       "   0.5,\n",
       "   -0.5,\n",
       "   0.2,\n",
       "   -0.4,\n",
       "   -0.2,\n",
       "   -0.7,\n",
       "   0.9,\n",
       "   0.8,\n",
       "   0.3,\n",
       "   2.9,\n",
       "   1.4,\n",
       "   1.1,\n",
       "   2.6]},\n",
       " '3C2I-7.5-25.0': {'mutant': ['T158M',\n",
       "   'R133C',\n",
       "   'R106W',\n",
       "   'P152R',\n",
       "   'S134C',\n",
       "   'R106Q',\n",
       "   'D156E',\n",
       "   'R133H',\n",
       "   'L100V',\n",
       "   'F155S',\n",
       "   'T158A',\n",
       "   'R111G'],\n",
       "  'score': [-0.25,\n",
       "   -0.36,\n",
       "   -0.04,\n",
       "   -1.46,\n",
       "   -1.04,\n",
       "   -0.12,\n",
       "   -0.88,\n",
       "   -0.24,\n",
       "   -1.1,\n",
       "   -0.43,\n",
       "   -0.47,\n",
       "   0.42]},\n",
       " '1A7V-6.5-298.15': {'mutant': ['A104H',\n",
       "   'A66H',\n",
       "   'A91H',\n",
       "   'D3H',\n",
       "   'D58H',\n",
       "   'E73H',\n",
       "   'K13H',\n",
       "   'K20H',\n",
       "   'K31H',\n",
       "   'K39H',\n",
       "   'K49H',\n",
       "   'K84H',\n",
       "   'K97H'],\n",
       "  'score': [-2.69,\n",
       "   -1.98,\n",
       "   -1.7,\n",
       "   -1.36,\n",
       "   -2.05,\n",
       "   -3.01,\n",
       "   -0.6,\n",
       "   -2.88,\n",
       "   -1.36,\n",
       "   -1.86,\n",
       "   -2.02,\n",
       "   -2.88,\n",
       "   -1.97]},\n",
       " '1DIV-5.45-298.15': {'mutant': ['D23N',\n",
       "   'D8N',\n",
       "   'E17Q',\n",
       "   'E38Q',\n",
       "   'E48Q',\n",
       "   'E54Q',\n",
       "   'H134Q',\n",
       "   'H144Q',\n",
       "   'K10M',\n",
       "   'K14M',\n",
       "   'K15M',\n",
       "   'K7M'],\n",
       "  'score': [-0.58,\n",
       "   -0.3,\n",
       "   -0.21,\n",
       "   -0.56,\n",
       "   0.03,\n",
       "   0.33,\n",
       "   -0.34,\n",
       "   -0.56,\n",
       "   0.05,\n",
       "   0.01,\n",
       "   -0.31,\n",
       "   0.35]},\n",
       " '1DIV-8.0-298.15': {'mutant': ['E100A',\n",
       "   'E100G',\n",
       "   'H106Q',\n",
       "   'I115A',\n",
       "   'I121A',\n",
       "   'I79A',\n",
       "   'I93A',\n",
       "   'I98A',\n",
       "   'K96A',\n",
       "   'K96G',\n",
       "   'L102A',\n",
       "   'L108A',\n",
       "   'L110A',\n",
       "   'L117A',\n",
       "   'L133A',\n",
       "   'L141A',\n",
       "   'L72A',\n",
       "   'V129A',\n",
       "   'V131A',\n",
       "   'V137A',\n",
       "   'V143A',\n",
       "   'V145A'],\n",
       "  'score': [-0.98,\n",
       "   -1.52,\n",
       "   -1.53,\n",
       "   -3.52,\n",
       "   -2.88,\n",
       "   -3.49,\n",
       "   -3.19,\n",
       "   -4.28,\n",
       "   0.61,\n",
       "   -0.2,\n",
       "   -2.37,\n",
       "   -2.33,\n",
       "   -3.21,\n",
       "   -0.82,\n",
       "   -2.94,\n",
       "   -3.56,\n",
       "   -3.77,\n",
       "   -1.81,\n",
       "   -1.93,\n",
       "   -2.41,\n",
       "   -3.25,\n",
       "   -1.92]},\n",
       " '1DIV-5.5-298.15': {'mutant': ['I4A',\n",
       "   'I4V',\n",
       "   'L30A',\n",
       "   'L30V',\n",
       "   'L6A',\n",
       "   'L6I',\n",
       "   'L6V',\n",
       "   'M1A',\n",
       "   'M1G',\n",
       "   'V21A',\n",
       "   'V21I',\n",
       "   'V21L',\n",
       "   'V3A',\n",
       "   'V3I',\n",
       "   'V3L'],\n",
       "  'score': [-2.22,\n",
       "   -0.59,\n",
       "   -2.76,\n",
       "   -3.62,\n",
       "   -3.1,\n",
       "   -0.13,\n",
       "   -0.41,\n",
       "   -1.46,\n",
       "   -2.36,\n",
       "   -2.33,\n",
       "   -0.4,\n",
       "   -1.23,\n",
       "   -2.55,\n",
       "   -0.31,\n",
       "   -2.21]},\n",
       " '1FT8-7.0-298.15': {'mutant': ['I264V',\n",
       "   'L212V',\n",
       "   'L238I',\n",
       "   'L267I',\n",
       "   'L293I',\n",
       "   'L293V',\n",
       "   'L315A',\n",
       "   'L317I',\n",
       "   'L348I',\n",
       "   'L349I',\n",
       "   'M216L',\n",
       "   'S339A',\n",
       "   'V287A'],\n",
       "  'score': [-0.64,\n",
       "   -1.38,\n",
       "   -0.35,\n",
       "   -0.11,\n",
       "   -0.8,\n",
       "   -1.41,\n",
       "   -1.65,\n",
       "   -0.85,\n",
       "   -0.53,\n",
       "   0.05,\n",
       "   0.27,\n",
       "   0.32,\n",
       "   -0.16]},\n",
       " '1FXA-7.5-298.15': {'mutant': ['E94D',\n",
       "   'E94K',\n",
       "   'E94Q',\n",
       "   'E95K',\n",
       "   'F65A',\n",
       "   'F65I',\n",
       "   'F65W',\n",
       "   'F65Y',\n",
       "   'R42A',\n",
       "   'R42H',\n",
       "   'T48A'],\n",
       "  'score': [-1.1, -0.4, 0.6, 1.0, -1.0, -0.9, -0.6, -0.5, -2.4, -1.4, 0.1]},\n",
       " '1G3P-7.0-288.15': {'mutant': ['D160A',\n",
       "   'D160C',\n",
       "   'D160E',\n",
       "   'D160F',\n",
       "   'D160G',\n",
       "   'D160H',\n",
       "   'D160I',\n",
       "   'D160K',\n",
       "   'D160L',\n",
       "   'D160M',\n",
       "   'D160N',\n",
       "   'D160P',\n",
       "   'D160Q',\n",
       "   'D160R',\n",
       "   'D160S',\n",
       "   'D160T',\n",
       "   'D160V',\n",
       "   'D160W',\n",
       "   'D160Y'],\n",
       "  'score': [-0.26,\n",
       "   -0.1,\n",
       "   -0.36,\n",
       "   -0.36,\n",
       "   -0.67,\n",
       "   0.05,\n",
       "   -0.93,\n",
       "   -0.34,\n",
       "   -0.55,\n",
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       " '1N88-6.3-298.15': {'mutant': ['F21A',\n",
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       "   -2.82,\n",
       "   -3.1,\n",
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       " '1O6X-7.0-298.15': {'mutant': ['A31G',\n",
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       "   -1.1,\n",
       "   -1.08,\n",
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       " '2HBB-5.5-298.15': {'mutant': ['A22G',\n",
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       "   -1.69,\n",
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       "   -2.84,\n",
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       "   -0.07,\n",
       "   -1.28,\n",
       "   0.09,\n",
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       "   -0.84,\n",
       "   -0.8,\n",
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       " '2JIE-7.5-298.15': {'mutant': ['C170A',\n",
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       "   -1.37,\n",
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       "   -4.72,\n",
       "   -1.69,\n",
       "   -0.92,\n",
       "   -0.88,\n",
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       "   -0.09,\n",
       "   -0.45,\n",
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       "   -2.44,\n",
       "   -3.77,\n",
       "   -1.87,\n",
       "   -1.78,\n",
       "   -0.34,\n",
       "   -1.73,\n",
       "   -0.3,\n",
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       "   -0.82,\n",
       "   -1.63,\n",
       "   -1.17,\n",
       "   -1.11,\n",
       "   -1.25,\n",
       "   -1.09,\n",
       "   -0.17,\n",
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       "   -1.83,\n",
       "   -1.22,\n",
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       "   -0.1,\n",
       "   -0.4,\n",
       "   -0.9,\n",
       "   -0.3,\n",
       "   -0.4,\n",
       "   -1.9,\n",
       "   -0.3,\n",
       "   -0.6,\n",
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       "   -2.0,\n",
       "   -0.6,\n",
       "   -2.0,\n",
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       "   -0.1,\n",
       "   -0.7,\n",
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       "   'R106Q',\n",
       "   'R106W',\n",
       "   'R111G',\n",
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       "   'R133H',\n",
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       "   1.11,\n",
       "   1.46,\n",
       "   0.12,\n",
       "   0.04,\n",
       "   -0.43,\n",
       "   0.37,\n",
       "   0.24,\n",
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       " '1DIV-5.45-25.0': {'mutant': ['D23N',\n",
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       " '1DIV-5.5-25.0': {'mutant': ['F5V',\n",
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       "   'L6V',\n",
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       "   'M1G',\n",
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       "   -2.22,\n",
       "   -0.59,\n",
       "   1.73,\n",
       "   -2.76,\n",
       "   -3.62,\n",
       "   -3.1,\n",
       "   -0.13,\n",
       "   -0.41,\n",
       "   -1.46,\n",
       "   -2.36,\n",
       "   -2.33,\n",
       "   -0.4,\n",
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       "   -2.55,\n",
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       "   'L114P',\n",
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       "   'R33P',\n",
       "   'T109V',\n",
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       "   'F104M',\n",
       "   'F153A',\n",
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       "   'I100M',\n",
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       "   'I17M',\n",
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       "   'I78A',\n",
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       "   'L121A',\n",
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       "   'L66M',\n",
       "   'L7A',\n",
       "   'L84A',\n",
       "   'L91A',\n",
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       "   'V111M',\n",
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       "   -0.4,\n",
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       "   -2.5,\n",
       "   -1.6,\n",
       "   -2.3,\n",
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       "   -1.6,\n",
       "   -0.4,\n",
       "   -1.2,\n",
       "   -3.2,\n",
       "   -2.2,\n",
       "   -2.9,\n",
       "   -2.0,\n",
       "   -3.3,\n",
       "   -1.0,\n",
       "   -2.3,\n",
       "   -3.7,\n",
       "   -2.6,\n",
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       "   -2.9,\n",
       "   -1.9,\n",
       "   -1.6,\n",
       "   -1.6,\n",
       "   -1.0,\n",
       "   -0.7,\n",
       "   -3.2,\n",
       "   -2.8,\n",
       "   -1.5,\n",
       "   -2.3]},\n",
       " '1PGA-5.2-60.0': {'mutant': ['T53C',\n",
       "   'T53G',\n",
       "   'T53H',\n",
       "   'T53K',\n",
       "   'T53L',\n",
       "   'T53M',\n",
       "   'T53N',\n",
       "   'T53Q',\n",
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       "   -0.35,\n",
       "   -0.45,\n",
       "   -0.9,\n",
       "   -0.52,\n",
       "   -0.38,\n",
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       "   -1.04]},\n",
       " '1PIN-7.0-40.0': {'mutant': ['A31G',\n",
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       "   'F25L',\n",
       "   'F25Y',\n",
       "   'G10A',\n",
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       "   'I28A',\n",
       "   'I28G',\n",
       "   'K13A',\n",
       "   'K6A',\n",
       "   'L7A',\n",
       "   'L7I',\n",
       "   'L7N',\n",
       "   'L7V',\n",
       "   'M15A',\n",
       "   'N26D',\n",
       "   'N30A',\n",
       "   'N30G',\n",
       "   'P8A',\n",
       "   'P8G',\n",
       "   'P9A',\n",
       "   'P9G',\n",
       "   'Q33A',\n",
       "   'R14A',\n",
       "   'R17A',\n",
       "   'R17G',\n",
       "   'R21A',\n",
       "   'R21G',\n",
       "   'R36A',\n",
       "   'S16A',\n",
       "   'S16G',\n",
       "   'S18A',\n",
       "   'S18G',\n",
       "   'S19A',\n",
       "   'S19G',\n",
       "   'S32A',\n",
       "   'S32G',\n",
       "   'S38A',\n",
       "   'S38G',\n",
       "   'T29A',\n",
       "   'T29D',\n",
       "   'T29G',\n",
       "   'T29S',\n",
       "   'V22A',\n",
       "   'W11F',\n",
       "   'W34A',\n",
       "   'W34F',\n",
       "   'Y23A',\n",
       "   'Y23F',\n",
       "   'Y23L',\n",
       "   'Y24F',\n",
       "   'Y24W'],\n",
       "  'score': [-1.49,\n",
       "   -0.48,\n",
       "   0.08,\n",
       "   0.74,\n",
       "   -0.03,\n",
       "   0.54,\n",
       "   -0.85,\n",
       "   -0.86,\n",
       "   0.49,\n",
       "   0.06,\n",
       "   0.33,\n",
       "   -0.01,\n",
       "   -0.02,\n",
       "   0.15,\n",
       "   -1.72,\n",
       "   -0.85,\n",
       "   -0.9,\n",
       "   -1.26,\n",
       "   -0.59,\n",
       "   0.26,\n",
       "   -0.47,\n",
       "   0.53,\n",
       "   -0.96,\n",
       "   -0.91,\n",
       "   -0.19,\n",
       "   -0.49,\n",
       "   0.49,\n",
       "   -1.63,\n",
       "   0.0,\n",
       "   -0.22,\n",
       "   -0.64,\n",
       "   -0.67,\n",
       "   0.14,\n",
       "   -0.44,\n",
       "   -0.92,\n",
       "   0.03,\n",
       "   0.02,\n",
       "   -0.14,\n",
       "   0.01,\n",
       "   -0.26,\n",
       "   0.31,\n",
       "   -0.08,\n",
       "   -0.01,\n",
       "   -1.24,\n",
       "   -1.33,\n",
       "   -1.98,\n",
       "   -0.64,\n",
       "   -0.26,\n",
       "   -1.93,\n",
       "   0.37,\n",
       "   0.0,\n",
       "   -1.08,\n",
       "   -0.52,\n",
       "   -1.18,\n",
       "   -0.66,\n",
       "   0.02]},\n",
       " '1QJP-9.2-37.0': {'mutant': ['F123A',\n",
       "   'F170A',\n",
       "   'F51A',\n",
       "   'W143A',\n",
       "   'W15A',\n",
       "   'W57A',\n",
       "   'W7A',\n",
       "   'Y129A',\n",
       "   'Y141A',\n",
       "   'Y168A',\n",
       "   'Y43A',\n",
       "   'Y55A'],\n",
       "  'score': [-2.1,\n",
       "   -2.4,\n",
       "   -1.2,\n",
       "   -3.1,\n",
       "   -2.0,\n",
       "   -2.0,\n",
       "   -3.6,\n",
       "   -2.7,\n",
       "   -3.3,\n",
       "   -0.2,\n",
       "   -3.8,\n",
       "   -2.5]},\n",
       " '1RN1-2.5-0.0': {'mutant': ['A21C',\n",
       "   'A21F',\n",
       "   'A21I',\n",
       "   'A21K',\n",
       "   'A21L',\n",
       "   'A21M',\n",
       "   'A21N',\n",
       "   'A21R',\n",
       "   'A21T',\n",
       "   'A21V',\n",
       "   'A21W',\n",
       "   'A21Y'],\n",
       "  'score': [-0.74,\n",
       "   -0.57,\n",
       "   -0.44,\n",
       "   -0.51,\n",
       "   -0.13,\n",
       "   -0.15,\n",
       "   0.34,\n",
       "   -0.41,\n",
       "   -0.57,\n",
       "   -0.66,\n",
       "   -0.3,\n",
       "   -0.39]},\n",
       " '1RN1-7.0-25.0': {'mutant': ['N36A',\n",
       "   'N81A',\n",
       "   'N9A',\n",
       "   'S12A',\n",
       "   'S17A',\n",
       "   'S64A',\n",
       "   'Y11F',\n",
       "   'Y42F',\n",
       "   'Y56F',\n",
       "   'Y57F',\n",
       "   'Y68F'],\n",
       "  'score': [0.03,\n",
       "   -2.87,\n",
       "   -0.9,\n",
       "   -1.23,\n",
       "   0.67,\n",
       "   -1.44,\n",
       "   -2.11,\n",
       "   1.14,\n",
       "   -0.78,\n",
       "   -0.5,\n",
       "   -1.36]},\n",
       " '1SCE-7.5-25.0': {'mutant': ['P20A',\n",
       "   'P29A',\n",
       "   'P44A',\n",
       "   'P52A',\n",
       "   'P58A',\n",
       "   'P7A',\n",
       "   'P90A',\n",
       "   'P90G',\n",
       "   'P92A',\n",
       "   'P92G',\n",
       "   'S28A',\n",
       "   'S28G',\n",
       "   'V89A',\n",
       "   'V89G'],\n",
       "  'score': [0.3,\n",
       "   -0.23,\n",
       "   3.04,\n",
       "   2.57,\n",
       "   0.35,\n",
       "   0.2,\n",
       "   -1.19,\n",
       "   -1.33,\n",
       "   -0.07,\n",
       "   -0.07,\n",
       "   0.34,\n",
       "   -0.89,\n",
       "   0.24,\n",
       "   -0.81]},\n",
       " '1SHF-8.0-80.1': {'mutant': ['A39F',\n",
       "   'A39G',\n",
       "   'A39L',\n",
       "   'A39S',\n",
       "   'A39V',\n",
       "   'A6F',\n",
       "   'A6G',\n",
       "   'A6L',\n",
       "   'A6S',\n",
       "   'A6V',\n",
       "   'F20A',\n",
       "   'F20L',\n",
       "   'F20S',\n",
       "   'F20V',\n",
       "   'F26I',\n",
       "   'F26L',\n",
       "   'F26V',\n",
       "   'F4A',\n",
       "   'F4L',\n",
       "   'F4S',\n",
       "   'F4V',\n",
       "   'I28A',\n",
       "   'I28F',\n",
       "   'I28L',\n",
       "   'I28S',\n",
       "   'I28V',\n",
       "   'I50A',\n",
       "   'I50F',\n",
       "   'I50L',\n",
       "   'I50V',\n",
       "   'L18A',\n",
       "   'L18F',\n",
       "   'L18I',\n",
       "   'L18S',\n",
       "   'L18V',\n",
       "   'V55A',\n",
       "   'V55F',\n",
       "   'V55I',\n",
       "   'V55L',\n",
       "   'W37A',\n",
       "   'W37F',\n",
       "   'W37L',\n",
       "   'W37S',\n",
       "   'W37V'],\n",
       "  'score': [2.2,\n",
       "   1.35,\n",
       "   2.39,\n",
       "   2.54,\n",
       "   -0.18,\n",
       "   3.76,\n",
       "   1.56,\n",
       "   3.0,\n",
       "   1.26,\n",
       "   3.8,\n",
       "   2.41,\n",
       "   1.11,\n",
       "   3.03,\n",
       "   1.88,\n",
       "   1.99,\n",
       "   0.76,\n",
       "   2.11,\n",
       "   1.34,\n",
       "   1.99,\n",
       "   1.96,\n",
       "   0.47,\n",
       "   2.64,\n",
       "   2.71,\n",
       "   1.01,\n",
       "   3.04,\n",
       "   0.16,\n",
       "   3.12,\n",
       "   3.47,\n",
       "   0.75,\n",
       "   0.04,\n",
       "   3.92,\n",
       "   1.2,\n",
       "   0.69,\n",
       "   3.88,\n",
       "   1.63,\n",
       "   2.13,\n",
       "   0.73,\n",
       "   -0.17,\n",
       "   0.12,\n",
       "   2.35,\n",
       "   0.55,\n",
       "   0.4,\n",
       "   2.7,\n",
       "   0.99]},\n",
       " '1STN-7.9-20.0': {'mutant': ['A109E',\n",
       "   'A132E',\n",
       "   'F34E',\n",
       "   'G20E',\n",
       "   'L125E',\n",
       "   'L36E',\n",
       "   'L38E',\n",
       "   'T62E',\n",
       "   'V23E',\n",
       "   'V39E',\n",
       "   'V99E',\n",
       "   'Y91E'],\n",
       "  'score': [-7.7,\n",
       "   -8.2,\n",
       "   -8.1,\n",
       "   -4.1,\n",
       "   -8.2,\n",
       "   -7.5,\n",
       "   -4.6,\n",
       "   -6.3,\n",
       "   -7.5,\n",
       "   -6.6,\n",
       "   -8.7,\n",
       "   -8.7]},\n",
       " '1THQ-8.0-25.0': {'mutant': ['A85G',\n",
       "   'D24N',\n",
       "   'E90A',\n",
       "   'F55A',\n",
       "   'L105A',\n",
       "   'M157A',\n",
       "   'M72A',\n",
       "   'Q139A',\n",
       "   'Q160A',\n",
       "   'R94A',\n",
       "   'S130A',\n",
       "   'S58A',\n",
       "   'T108A',\n",
       "   'T137A',\n",
       "   'W17A',\n",
       "   'W51A',\n",
       "   'Y153A',\n",
       "   'Y23A',\n",
       "   'Y87F'],\n",
       "  'score': [-0.86,\n",
       "   -0.6,\n",
       "   -0.66,\n",
       "   -1.05,\n",
       "   -0.76,\n",
       "   -0.77,\n",
       "   -0.34,\n",
       "   -0.97,\n",
       "   0.18,\n",
       "   -1.53,\n",
       "   -1.27,\n",
       "   -1.26,\n",
       "   -0.4,\n",
       "   -0.51,\n",
       "   -0.98,\n",
       "   -0.45,\n",
       "   -0.55,\n",
       "   -0.91,\n",
       "   -1.37]},\n",
       " '1YCC-4.6-52.65': {'mutant': ['F10I',\n",
       "   'F10M',\n",
       "   'F10W',\n",
       "   'F10Y',\n",
       "   'L94A',\n",
       "   'L94I',\n",
       "   'L94T',\n",
       "   'L94V',\n",
       "   'Y97A',\n",
       "   'Y97F'],\n",
       "  'score': [-1.14,\n",
       "   -3.52,\n",
       "   -1.3,\n",
       "   -0.47,\n",
       "   -3.58,\n",
       "   0.33,\n",
       "   -3.05,\n",
       "   -1.06,\n",
       "   -4.87,\n",
       "   0.24]},\n",
       " '1YCC-7.0-22.0': {'mutant': ['G6A',\n",
       "   'N52A',\n",
       "   'N52F',\n",
       "   'N52H',\n",
       "   'N52I',\n",
       "   'N52L',\n",
       "   'N52M',\n",
       "   'N52Q',\n",
       "   'N52S',\n",
       "   'N52T',\n",
       "   'N52V'],\n",
       "  'score': [-3.5,\n",
       "   2.97,\n",
       "   -0.06,\n",
       "   -1.7,\n",
       "   4.1,\n",
       "   4.73,\n",
       "   4.04,\n",
       "   -0.84,\n",
       "   -0.37,\n",
       "   1.9,\n",
       "   2.02]},\n",
       " '2BRD-6.0-25.0': {'mutant': ['D36A',\n",
       "   'D38A',\n",
       "   'F42A',\n",
       "   'F54A',\n",
       "   'I45A',\n",
       "   'I52A',\n",
       "   'K40A',\n",
       "   'K41A',\n",
       "   'L48A',\n",
       "   'L58A',\n",
       "   'L61A',\n",
       "   'L62A',\n",
       "   'M56A',\n",
       "   'M60A',\n",
       "   'P37A',\n",
       "   'P50A',\n",
       "   'S35A',\n",
       "   'S59A',\n",
       "   'T46A',\n",
       "   'T47A',\n",
       "   'T55A',\n",
       "   'V49A',\n",
       "   'Y43A',\n",
       "   'Y57A'],\n",
       "  'score': [-0.9,\n",
       "   -0.5,\n",
       "   -1.6,\n",
       "   -1.0,\n",
       "   -1.9,\n",
       "   -1.4,\n",
       "   -0.3,\n",
       "   -1.6,\n",
       "   -0.1,\n",
       "   0.3,\n",
       "   0.7,\n",
       "   0.5,\n",
       "   1.4,\n",
       "   -0.8,\n",
       "   -0.2,\n",
       "   0.1,\n",
       "   -0.3,\n",
       "   0.1,\n",
       "   -2.2,\n",
       "   -1.0,\n",
       "   -0.1,\n",
       "   0.7,\n",
       "   -1.3,\n",
       "   -3.7]},\n",
       " '2JHO-4.2-11.0': {'mutant': ['F33A',\n",
       "   'F46A',\n",
       "   'I111A',\n",
       "   'I28A',\n",
       "   'L115A',\n",
       "   'L135A',\n",
       "   'L69A',\n",
       "   'L76A',\n",
       "   'M131A',\n",
       "   'M55A',\n",
       "   'V10A',\n",
       "   'V17A'],\n",
       "  'score': [-0.74,\n",
       "   0.22,\n",
       "   -0.85,\n",
       "   -0.07,\n",
       "   -0.96,\n",
       "   -0.93,\n",
       "   0.26,\n",
       "   -0.1,\n",
       "   -0.82,\n",
       "   0.24,\n",
       "   -0.48,\n",
       "   -0.28]},\n",
       " '2JIE-7.5-23.0': {'mutant': ['C170A',\n",
       "   'C170Q',\n",
       "   'E157D',\n",
       "   'E167A',\n",
       "   'E225A',\n",
       "   'E225H',\n",
       "   'E409A',\n",
       "   'E409D',\n",
       "   'E426S',\n",
       "   'F418A',\n",
       "   'H104R',\n",
       "   'I247E',\n",
       "   'I247N',\n",
       "   'L174A',\n",
       "   'L174R',\n",
       "   'M224A',\n",
       "   'M326A',\n",
       "   'N166A',\n",
       "   'N166C',\n",
       "   'N223A',\n",
       "   'N223G',\n",
       "   'N223H',\n",
       "   'N223R',\n",
       "   'N223Y',\n",
       "   'N296A',\n",
       "   'N296C',\n",
       "   'N407A',\n",
       "   'N407C',\n",
       "   'Q22S',\n",
       "   'R243A',\n",
       "   'R243D',\n",
       "   'R243K',\n",
       "   'S17A',\n",
       "   'S19A',\n",
       "   'S334A',\n",
       "   'S403A',\n",
       "   'T18A',\n",
       "   'T221A',\n",
       "   'T355A',\n",
       "   'W123F',\n",
       "   'W123H',\n",
       "   'W328A',\n",
       "   'W328C',\n",
       "   'W328H',\n",
       "   'W328R',\n",
       "   'W402C',\n",
       "   'W402R',\n",
       "   'W412Y',\n",
       "   'Y21A',\n",
       "   'Y297A',\n",
       "   'Y297F'],\n",
       "  'score': [-3.0,\n",
       "   -2.58,\n",
       "   2.07,\n",
       "   -4.25,\n",
       "   4.36,\n",
       "   1.51,\n",
       "   -0.82,\n",
       "   0.91,\n",
       "   -0.87,\n",
       "   0.16,\n",
       "   -1.54,\n",
       "   -1.24,\n",
       "   -0.97,\n",
       "   0.79,\n",
       "   -0.34,\n",
       "   4.1,\n",
       "   1.3,\n",
       "   3.4,\n",
       "   2.96,\n",
       "   0.67,\n",
       "   -3.46,\n",
       "   -2.58,\n",
       "   -3.98,\n",
       "   -5.73,\n",
       "   2.25,\n",
       "   0.02,\n",
       "   -0.46,\n",
       "   -0.14,\n",
       "   0.21,\n",
       "   0.17,\n",
       "   -0.21,\n",
       "   1.46,\n",
       "   1.25,\n",
       "   -0.95,\n",
       "   1.45,\n",
       "   -0.92,\n",
       "   0.99,\n",
       "   -3.19,\n",
       "   2.96,\n",
       "   -2.19,\n",
       "   -1.06,\n",
       "   1.16,\n",
       "   2.66,\n",
       "   2.57,\n",
       "   0.95,\n",
       "   0.36,\n",
       "   -2.61,\n",
       "   -0.6,\n",
       "   3.44,\n",
       "   -1.07,\n",
       "   1.85]},\n",
       " '2LZM-3.0-40.0': {'mutant': ['A129F',\n",
       "   'A129W',\n",
       "   'A42F',\n",
       "   'A42I',\n",
       "   'A42L',\n",
       "   'A42V',\n",
       "   'A98C',\n",
       "   'A98F',\n",
       "   'A98I',\n",
       "   'A98L',\n",
       "   'A98M',\n",
       "   'A98W'],\n",
       "  'score': [-1.2,\n",
       "   -2.2,\n",
       "   -3.6,\n",
       "   -3.1,\n",
       "   -3.4,\n",
       "   -2.7,\n",
       "   -1.0,\n",
       "   -5.9,\n",
       "   -4.9,\n",
       "   -4.3,\n",
       "   -3.2,\n",
       "   -5.7]},\n",
       " '2LZM-5.35-66.6': {'mutant': ['R96A',\n",
       "   'R96C',\n",
       "   'R96D',\n",
       "   'R96E',\n",
       "   'R96F',\n",
       "   'R96G',\n",
       "   'R96I',\n",
       "   'R96K',\n",
       "   'R96L',\n",
       "   'R96M',\n",
       "   'R96N',\n",
       "   'R96P',\n",
       "   'R96Q',\n",
       "   'R96S',\n",
       "   'R96T',\n",
       "   'R96V',\n",
       "   'R96W',\n",
       "   'R96Y'],\n",
       "  'score': [-2.0,\n",
       "   -2.9,\n",
       "   -3.5,\n",
       "   -2.5,\n",
       "   -4.2,\n",
       "   -2.6,\n",
       "   -2.9,\n",
       "   0.0,\n",
       "   -3.2,\n",
       "   -2.7,\n",
       "   -3.0,\n",
       "   -5.5,\n",
       "   -0.3,\n",
       "   -2.6,\n",
       "   -2.8,\n",
       "   -2.4,\n",
       "   -4.5,\n",
       "   -4.7]}}"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data = {}\n",
    "for index, row in df.iterrows():\n",
    "    pdb_file, mut, chain = row[\"pdb_mut_chain\"].split(\"_\")\n",
    "    if chain != \"A\":\n",
    "        continue\n",
    "    name = f\"{pdb_file}-{row['pH']}-{row['TEMP']}\"\n",
    "    if \"nan\" in name:\n",
    "        continue\n",
    "    if row[\"type\"] != \"Forward\":\n",
    "        continue\n",
    "    if not data.get(name):\n",
    "        data[name] = {\n",
    "            \"mutant\": [mut], \"score\": [row[\"ddG\"]]\n",
    "        }\n",
    "    else:\n",
    "        if mut not in data[name][\"mutant\"]:\n",
    "            data[name][\"mutant\"].append(mut)\n",
    "            data[name][\"score\"].append(row[\"ddG\"])\n",
    "data_ = {}\n",
    "for k,v in data.items():\n",
    "    if len(v[\"mutant\"]) >= 10:\n",
    "        data_[k]=v\n",
    "data_"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "718e6bd9-e4df-45d7-85c3-43efd968315a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "100"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(data_.keys())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 78,
   "id": "9e7e9c1d-145a-4dcb-a6e6-ce16f9356677",
   "metadata": {},
   "outputs": [
    {
     "ename": "SyntaxError",
     "evalue": "':' expected after dictionary key (3078943868.py, line 3)",
     "output_type": "error",
     "traceback": [
      "\u001b[0;36m  Cell \u001b[0;32mIn[78], line 3\u001b[0;36m\u001b[0m\n\u001b[0;31m    \"\"\u001b[0m\n\u001b[0m     ^\u001b[0m\n\u001b[0;31mSyntaxError\u001b[0m\u001b[0;31m:\u001b[0m ':' expected after dictionary key\n"
     ]
    }
   ],
   "source": [
    "pdb2uniprot = {\n",
    "    \"1MSI\": \"P19614\", \"1DIV\": \"P02417\", \"2WQG\": \"P40040\", \"1RIS\": \"P23370\", \"3D3B\": \"P0A780\", \"451C\": \"P00099\", \"1PIN\": \"Q13526\",\n",
    "    \"\"\n",
    "}"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "2611a04a-65f3-4f03-8fc5-5f4be598e42c",
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1VQB,1G3P,1A7V,1CEY,2LZM,2JIE,1UBQ,1FNA,1IGV,1ROP,1SCE,1H7M,1FC1,1AAR,2IMM,1HFZ,1CUN,1FXA,1THQ,1DIV,4LYZ,1ARR,1RTB,1FT8,1LZ1,1RGG,1ISP,2JHO,2WQG,1O6X,1STN,1YYJ,1QJP,1BPI,2RN2,1WQ5,1PGA,1BNI,1C9O,2ABD,1E65,2HBB,1SAK,1FKJ,1AYF,1RN1,1E0W,1RIS,1UZC,3HHR,2PTL,1DKT,1L63,1BVC,1AJ3,1LVE,3SSI,1YCC,1FTG,2BRD,1QLP,1BTA,3C2I,1N88,1AMQ,1EY0,1PIN,1SHF,1APS,2PR5,1TEN,"
     ]
    },
    {
     "data": {
      "text/plain": [
       "71"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pdbs = set([i.split(\"-\")[0] for i in data_.keys()])\n",
    "for p in pdbs:\n",
    "    print(p, end=\",\")\n",
    "len(pdbs)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "971ed2b1-85bd-4bc7-a89b-d712444e8cdd",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'QTDVIAQRKAILKQMGEATKPIAAMLKGEAKFDQAVVQKSLAAIADDSKKLPALFPADSKTGGDTAALPKIWEDKAKFDDLFAKLAAAATAAQGTIKDEASLKANIGGVLGNCKSCHDDFRAKKS'"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "coords, seq = load_coords(f\"data/1A7V-6.5-298.15/1A7V-6.5-298.15.pdb\", \"A\")\n",
    "seq"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "72fa9c79-2404-4e2b-bee3-c7df5befc53d",
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1AAR-5.0-25.0\n",
      "1AJ3-7.0-25.0\n",
      "error 1AJ3-7.0-25.0\n",
      "1AMQ-7.5-25.0\n",
      "error 1AMQ-7.5-25.0\n",
      "1APS-5.5-28.0\n",
      "1ARR-7.5-25.0\n",
      "1AYF-8.5-37.0\n",
      "error 1AYF-8.5-37.0\n",
      "1BNI-6.3-25.0\n",
      "error 1BNI-6.3-25.0\n",
      "1BPI-7.0-39.0\n",
      "1BTA-8.0-25.0\n",
      "1BVC-9.6-82.2\n",
      "1BVC-11.0-76.5\n",
      "1C9O-7.0-47.6\n",
      "1CEY-8.0-25.0\n",
      "error 1CEY-8.0-25.0\n",
      "1CUN-7.0-25.0\n",
      "error 1CUN-7.0-25.0\n",
      "1DKT-7.5-10.0\n",
      "error 1DKT-7.5-10.0\n",
      "1E65-7.0-25.0\n",
      "1EY0-7.0-20.0\n",
      "error 1EY0-7.0-20.0\n",
      "1FKJ-7.5-25.0\n",
      "1FNA-5.0-25.0\n",
      "error 1FNA-5.0-25.0\n",
      "1FTG-7.0-34.6\n",
      "error 1FTG-7.0-34.6\n",
      "1H7M-7.4-25.0\n",
      "error 1H7M-7.4-25.0\n",
      "1HFZ-7.4-56.2\n",
      "error 1HFZ-7.4-56.2\n",
      "1IGV-7.0-25.0\n",
      "1LVE-7.5-25.0\n",
      "error 1LVE-7.5-25.0\n",
      "1LZ1-2.7-64.9\n",
      "1LZ1-2.7-49.2\n",
      "1QLP-6.5-25.0\n",
      "error 1QLP-6.5-25.0\n",
      "1RIS-8.0-25.0\n",
      "1ROP-7.0-69.0\n",
      "1RTB-5.0-40.0\n",
      "1SAK-7.0-25.0\n",
      "error 1SAK-7.0-25.0\n",
      "1SHF-8.0-25.0\n",
      "error 1SHF-8.0-25.0\n",
      "1TEN-5.0-25.0\n",
      "error 1TEN-5.0-25.0\n",
      "1UBQ-5.0-25.0\n",
      "1UZC-5.7-9.9\n",
      "error 1UZC-5.7-9.9\n",
      "1VQB-7.0-25.0\n",
      "1WQ5-9.0-50.0\n",
      "error 1WQ5-9.0-50.0\n",
      "1WQ5-7.8-25.0\n",
      "error 1WQ5-7.8-25.0\n",
      "1YYJ-5.0-25.0\n",
      "2ABD-5.3-5.0\n",
      "2IMM-7.4-20.0\n",
      "error 2IMM-7.4-20.0\n",
      "2LZM-3.0-51.55\n",
      "2LZM-6.5-64.7\n",
      "2LZM-5.4-66.48\n",
      "2LZM-5.4-59.0\n",
      "2LZM-3.01-51.68\n",
      "2RN2-3.2-53.0\n",
      "2RN2-6.8-48.1\n",
      "3HHR-8.0-20.0\n",
      "3SSI-7.0-82.21\n",
      "error 3SSI-7.0-82.21\n",
      "4LYZ-6.4-74.0\n",
      "1FTG-7.0-43.25\n",
      "error 1FTG-7.0-43.25\n",
      "1PGA-5.5-25.0\n",
      "1RGG-7.0-25.0\n",
      "1RGG-7.0-52.6\n",
      "1RGG-7.0-48.4\n",
      "1WQ5-7.0-25.0\n",
      "error 1WQ5-7.0-25.0\n",
      "2LZM-5.35-61.0\n",
      "1E0W-6.0-68.0\n",
      "1FC1-7.4-20.0\n",
      "error 1FC1-7.4-20.0\n",
      "1FT8-7.0-25.0\n",
      "error 1FT8-7.0-25.0\n",
      "1G3P-7.0-15.0\n",
      "1O6X-7.0-25.0\n",
      "2PR5-7.9-25.0\n",
      "error 2PR5-7.9-25.0\n",
      "3C2I-7.5-25.0\n",
      "error 3C2I-7.5-25.0\n",
      "1A7V-6.5-298.15\n",
      "1DIV-5.45-298.15\n",
      "1DIV-8.0-298.15\n",
      "1DIV-5.5-298.15\n",
      "1FT8-7.0-298.15\n",
      "error 1FT8-7.0-298.15\n",
      "1FXA-7.5-298.15\n",
      "1G3P-7.0-288.15\n",
      "1N88-6.3-298.15\n",
      "1O6X-7.0-298.15\n",
      "2HBB-5.5-298.15\n",
      "2JIE-7.5-298.15\n",
      "error 2JIE-7.5-298.15\n",
      "2PR5-7.9-298.15\n",
      "error 2PR5-7.9-298.15\n",
      "2PTL-7.0-295.15\n",
      "2WQG-6.0-322.15\n",
      "3C2I-7.5-298.15\n",
      "error 3C2I-7.5-298.15\n",
      "1DIV-5.45-25.0\n",
      "1DIV-5.5-25.0\n",
      "1ISP-7.2-25.0\n",
      "error 1ISP-7.2-25.0\n",
      "1L63-5.4-65.3\n",
      "1PGA-5.2-60.0\n",
      "1PIN-7.0-40.0\n",
      "error 1PIN-7.0-40.0\n",
      "1QJP-9.2-37.0\n",
      "error 1QJP-9.2-37.0\n",
      "1RN1-2.5-0.0\n",
      "1RN1-7.0-25.0\n",
      "error 1RN1-7.0-25.0\n",
      "1SCE-7.5-25.0\n",
      "error 1SCE-7.5-25.0\n",
      "1SHF-8.0-80.1\n",
      "1STN-7.9-20.0\n",
      "error 1STN-7.9-20.0\n",
      "1THQ-8.0-25.0\n",
      "error 1THQ-8.0-25.0\n",
      "1YCC-4.6-52.65\n",
      "1YCC-7.0-22.0\n",
      "2BRD-6.0-25.0\n",
      "error 2BRD-6.0-25.0\n",
      "2JHO-4.2-11.0\n",
      "2JIE-7.5-23.0\n",
      "error 2JIE-7.5-23.0\n",
      "2LZM-3.0-40.0\n",
      "2LZM-5.35-66.6\n"
     ]
    }
   ],
   "source": [
    "for k,v in data_.items():\n",
    "    os.makedirs(f\"data/{k}\", exist_ok=True)\n",
    "    os.makedirs(f\"data/{k}/experiments\", exist_ok=True)\n",
    "    shutil.copyfile(f\"/home/user4/workspace/ProteinCollector/data/ddg/{k.split('-')[0]}.pdb\", f\"data/{k}/{k}.pdb\")\n",
    "    print(k)\n",
    "    try:\n",
    "        coords, seq = load_coords(f\"data/{k}/{k}.pdb\", \"A\")\n",
    "    except:\n",
    "        shutil.rmtree(f\"data/{k}\")\n",
    "        continue\n",
    "    with open(f\"data/{k}/{k}.fasta\" ,\"w\") as f:\n",
    "        f.write(f\"> {name}\\n\")\n",
    "        f.write(seq)\n",
    "    with open(f\"data/{k}/{k}_detail.fasta\", \"w\") as f:\n",
    "        json.dump(v, f)\n",
    "    df = {\"mutant\": [], \"score\": []}\n",
    "    try:\n",
    "        for m, s in zip(v[\"mutant\"], v['score']):\n",
    "            src, pos, trg = m[0], int(m[1:-1])-1, m[-1]\n",
    "            assert seq[pos] == src, f\"{seq[pos]} != {src} at {pos}\"\n",
    "            df[\"mutant\"].append(m)\n",
    "            df[\"score\"].append(s)\n",
    "    except:\n",
    "        print(f\"error {k}\")\n",
    "        shutil.rmtree(f\"data/{k}\")\n",
    "        continue\n",
    "    df = pd.DataFrame(df)\n",
    "    df.to_csv(f\"data/{k}/experiments/{k}.tsv\", sep=\"\\t\", index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 87,
   "id": "5eacfd4a-233c-4428-9c24-f13d3186ac3d",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>uniprot</th>\n",
       "      <th>TEMP</th>\n",
       "      <th>pH</th>\n",
       "      <th>ddG</th>\n",
       "      <th>mm_label</th>\n",
       "      <th>struc</th>\n",
       "      <th>type</th>\n",
       "      <th>ddmut_single_sum</th>\n",
       "      <th>avg_distance</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>P0A7Y4</td>\n",
       "      <td>52.7</td>\n",
       "      <td>5.5</td>\n",
       "      <td>0.63</td>\n",
       "      <td>E119V_K60R</td>\n",
       "      <td>2RN2_A</td>\n",
       "      <td>F</td>\n",
       "      <td>0.44</td>\n",
       "      <td>22.115278</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>P0A7Y4</td>\n",
       "      <td>52.7</td>\n",
       "      <td>5.5</td>\n",
       "      <td>1.20</td>\n",
       "      <td>E119V_R41C</td>\n",
       "      <td>2RN2_A</td>\n",
       "      <td>F</td>\n",
       "      <td>0.51</td>\n",
       "      <td>28.610430</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>P0A7Y4</td>\n",
       "      <td>50.1</td>\n",
       "      <td>3.0</td>\n",
       "      <td>-0.03</td>\n",
       "      <td>Q80L_K117R</td>\n",
       "      <td>2RN2_A</td>\n",
       "      <td>F</td>\n",
       "      <td>0.10</td>\n",
       "      <td>15.820788</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>P03050</td>\n",
       "      <td>25.0</td>\n",
       "      <td>7.5</td>\n",
       "      <td>-1.20</td>\n",
       "      <td>F45L_R50G_I51S</td>\n",
       "      <td>1ARR_A</td>\n",
       "      <td>F</td>\n",
       "      <td>-3.12</td>\n",
       "      <td>5.714301</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>P03050</td>\n",
       "      <td>25.0</td>\n",
       "      <td>7.5</td>\n",
       "      <td>-1.80</td>\n",
       "      <td>L12R_R13T</td>\n",
       "      <td>1ARR_A</td>\n",
       "      <td>F</td>\n",
       "      <td>-0.05</td>\n",
       "      <td>3.868774</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3109</th>\n",
       "      <td>P19614</td>\n",
       "      <td>25.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>0.41</td>\n",
       "      <td>A47R_N58D</td>\n",
       "      <td>1MSI_A</td>\n",
       "      <td>R</td>\n",
       "      <td>1.36</td>\n",
       "      <td>9.808190</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3110</th>\n",
       "      <td>P19873</td>\n",
       "      <td>50.0</td>\n",
       "      <td>2.5</td>\n",
       "      <td>4.00</td>\n",
       "      <td>S3C_S48C</td>\n",
       "      <td>1TIN_A</td>\n",
       "      <td>R</td>\n",
       "      <td>5.52</td>\n",
       "      <td>5.920832</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3111</th>\n",
       "      <td>P10912</td>\n",
       "      <td>20.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>1.64</td>\n",
       "      <td>Q71S_S74E</td>\n",
       "      <td>3HHR_A</td>\n",
       "      <td>R</td>\n",
       "      <td>2.59</td>\n",
       "      <td>5.124531</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3112</th>\n",
       "      <td>P41016</td>\n",
       "      <td>25.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>0.05</td>\n",
       "      <td>W38F_C11N</td>\n",
       "      <td>1C9O_A</td>\n",
       "      <td>R</td>\n",
       "      <td>0.02</td>\n",
       "      <td>10.293316</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3113</th>\n",
       "      <td>P69542</td>\n",
       "      <td>25.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>3.50</td>\n",
       "      <td>M35V_M47I</td>\n",
       "      <td>1VQB_A</td>\n",
       "      <td>R</td>\n",
       "      <td>1.73</td>\n",
       "      <td>10.872904</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>3114 rows × 9 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     uniprot  TEMP   pH   ddG        mm_label   struc type  ddmut_single_sum  \\\n",
       "0     P0A7Y4  52.7  5.5  0.63      E119V_K60R  2RN2_A    F              0.44   \n",
       "1     P0A7Y4  52.7  5.5  1.20      E119V_R41C  2RN2_A    F              0.51   \n",
       "2     P0A7Y4  50.1  3.0 -0.03      Q80L_K117R  2RN2_A    F              0.10   \n",
       "3     P03050  25.0  7.5 -1.20  F45L_R50G_I51S  1ARR_A    F             -3.12   \n",
       "4     P03050  25.0  7.5 -1.80       L12R_R13T  1ARR_A    F             -0.05   \n",
       "...      ...   ...  ...   ...             ...     ...  ...               ...   \n",
       "3109  P19614  25.0  7.0  0.41       A47R_N58D  1MSI_A    R              1.36   \n",
       "3110  P19873  50.0  2.5  4.00        S3C_S48C  1TIN_A    R              5.52   \n",
       "3111  P10912  20.0  8.0  1.64       Q71S_S74E  3HHR_A    R              2.59   \n",
       "3112  P41016  25.0  7.0  0.05       W38F_C11N  1C9O_A    R              0.02   \n",
       "3113  P69542  25.0  7.0  3.50       M35V_M47I  1VQB_A    R              1.73   \n",
       "\n",
       "      avg_distance  \n",
       "0        22.115278  \n",
       "1        28.610430  \n",
       "2        15.820788  \n",
       "3         5.714301  \n",
       "4         3.868774  \n",
       "...            ...  \n",
       "3109      9.808190  \n",
       "3110      5.920832  \n",
       "3111      5.124531  \n",
       "3112     10.293316  \n",
       "3113     10.872904  \n",
       "\n",
       "[3114 rows x 9 columns]"
      ]
     },
     "execution_count": 87,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df = pd.read_csv(\"data_backend/SM1242.csv\")\n",
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 88,
   "id": "41d9e411-6ecc-4dd6-912b-cf2f6631c431",
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'1VQB-7.0-25.0': {'mutant': ['G38P',\n",
       "   'V35A;I47M',\n",
       "   'V35A;I47F',\n",
       "   'V35L;I47V',\n",
       "   'V35L;I47L',\n",
       "   'V35L;I47F',\n",
       "   'V35I;I47V',\n",
       "   'V35I;I47L',\n",
       "   'V35I;I47M',\n",
       "   'V35I;I47F',\n",
       "   'V35M;I47F',\n",
       "   'I6V;E30F',\n",
       "   'I6V;M77I',\n",
       "   'L28V;F68L',\n",
       "   'E30F;A86T',\n",
       "   'L32Y;R82C',\n",
       "   'C33V;V35C',\n",
       "   'C33M;I47C',\n",
       "   'Y41F;F73W',\n",
       "   'V45C;R82C',\n",
       "   'H64C;F68L',\n",
       "   'L65P;F68L',\n",
       "   'V35A;I47A',\n",
       "   'I6V;M77V',\n",
       "   'V35L;I47M',\n",
       "   'V35M;I47L',\n",
       "   'V35C;I47C',\n",
       "   'F13T;E30F',\n",
       "   'E30F;A86V',\n",
       "   'V35A;I47V',\n",
       "   'V35F;I47L',\n",
       "   'V35M;I47M',\n",
       "   'V35A;I47L'],\n",
       "  'score': [-2.9,\n",
       "   -4.4,\n",
       "   -3.6,\n",
       "   -5.0,\n",
       "   -3.5,\n",
       "   -3.94,\n",
       "   -3.0,\n",
       "   -1.1,\n",
       "   -2.8,\n",
       "   -2.0,\n",
       "   -2.3,\n",
       "   0.71,\n",
       "   0.34,\n",
       "   -3.86,\n",
       "   1.17,\n",
       "   0.15,\n",
       "   -1.57,\n",
       "   -5.73,\n",
       "   -0.66,\n",
       "   -1.05,\n",
       "   -4.07,\n",
       "   -4.25,\n",
       "   -10.8,\n",
       "   -0.04,\n",
       "   -5.3,\n",
       "   -1.7,\n",
       "   -7.1,\n",
       "   1.59,\n",
       "   2.05,\n",
       "   -4.52,\n",
       "   -4.22,\n",
       "   -3.5,\n",
       "   -2.9]},\n",
       " '1BNI-6.3-25.0': {'mutant': ['G38P',\n",
       "   'H18S;W94L',\n",
       "   'H18N;W94L',\n",
       "   'H18K;W94L',\n",
       "   'D8A;V10A',\n",
       "   'Y17A;T16A',\n",
       "   'Q15I;T16R;K19R',\n",
       "   'Y13F;Y17F',\n",
       "   'R83K;D75N',\n",
       "   'D12A;T16R',\n",
       "   'I4A;I76V',\n",
       "   'I4A;Y78F',\n",
       "   'I4A;I51V',\n",
       "   'D8A;R110A',\n",
       "   'H18R;W94L',\n",
       "   'R69S;D93N',\n",
       "   'T16S;Y17A',\n",
       "   'Y13A;Y17A',\n",
       "   'D12A;R110A',\n",
       "   'D8A;D12A;R110A',\n",
       "   'D8A;D12A',\n",
       "   'H18A;W94L'],\n",
       "  'score': [-2.36,\n",
       "   -2.59,\n",
       "   -1.77,\n",
       "   -2.34,\n",
       "   -0.42,\n",
       "   -2.15,\n",
       "   1.66,\n",
       "   -1.23,\n",
       "   -5.4,\n",
       "   0.28,\n",
       "   -1.86,\n",
       "   -2.53,\n",
       "   -2.63,\n",
       "   0.47,\n",
       "   -2.13,\n",
       "   -3.49,\n",
       "   2.39,\n",
       "   -4.18,\n",
       "   0.41,\n",
       "   0.11,\n",
       "   -0.8,\n",
       "   -2.36]},\n",
       " '4LYZ-6.4-74.0': {'mutant': ['G38P',\n",
       "   'I55V;S91T',\n",
       "   'T40S;I55V;S91T',\n",
       "   'T40S;S91V',\n",
       "   'T40S;S91A',\n",
       "   'I55V;S91V',\n",
       "   'T40S;I55V',\n",
       "   'T40S;I55V;S91A',\n",
       "   'I55A;S91T',\n",
       "   'I55L;S91T',\n",
       "   'I55V;S91A',\n",
       "   'T40S;S91T'],\n",
       "  'score': [0.61,\n",
       "   0.0,\n",
       "   -0.3,\n",
       "   -0.53,\n",
       "   -0.87,\n",
       "   -1.25,\n",
       "   -1.33,\n",
       "   -1.67,\n",
       "   -2.77,\n",
       "   1.25,\n",
       "   -1.25,\n",
       "   0.61]},\n",
       " '1CEY-8.0-25.0': {'mutant': ['G38P',\n",
       "   'D38A;F14N',\n",
       "   'D38G;F14N',\n",
       "   'A42G;F14N',\n",
       "   'D64A;F14N',\n",
       "   'D64G;F14N',\n",
       "   'K91A;F14N',\n",
       "   'K91G;F14N',\n",
       "   'A98G;F14N',\n",
       "   'A103G;F14N',\n",
       "   'T112G;F14N',\n",
       "   'T112A;F14N',\n",
       "   'G76A;F14N',\n",
       "   'A97G;F14N',\n",
       "   'A36G;F14N'],\n",
       "  'score': [-0.2,\n",
       "   1.0,\n",
       "   1.9,\n",
       "   0.6,\n",
       "   1.7,\n",
       "   2.6,\n",
       "   3.3,\n",
       "   3.4,\n",
       "   1.6,\n",
       "   1.2,\n",
       "   1.9,\n",
       "   1.4,\n",
       "   3.4,\n",
       "   1.5,\n",
       "   -0.2]},\n",
       " '2RN2-3.2-53.0': {'mutant': ['G38P',\n",
       "   'A52I;V74A',\n",
       "   'A52F;V74A',\n",
       "   'A52G;V74L',\n",
       "   'A52V;V74L',\n",
       "   'A52L;V74L',\n",
       "   'A52I;V74L',\n",
       "   'A52L;V74A',\n",
       "   'A52F;V74L',\n",
       "   'A52V;V74A'],\n",
       "  'score': [-0.52, 1.19, -1.4, -1.4, 2.43, 1.49, 1.19, 0.36, 0.03, -0.52]},\n",
       " '1STN-7.0-20.0': {'mutant': ['G38P',\n",
       "   'I15V;I72V',\n",
       "   'I15V;Y85V',\n",
       "   'I15V;Y113A',\n",
       "   'I72V;Y85A',\n",
       "   'I72V;Y113A',\n",
       "   'Y85A;Y113A',\n",
       "   'I18M;T33S',\n",
       "   'T33S;A90S',\n",
       "   'A69T;A90S',\n",
       "   'L7A;V23F',\n",
       "   'L7A;L37A',\n",
       "   'L7A;G79S',\n",
       "   'V23F;L37A',\n",
       "   'V23F;E75V',\n",
       "   'V23F;G79S',\n",
       "   'L37A;E75V',\n",
       "   'L37A;G79S',\n",
       "   'L37A;P117L',\n",
       "   'L37A;N118D',\n",
       "   'T62A;V66L',\n",
       "   'T62A;G88V',\n",
       "   'E75V;G79S',\n",
       "   'E75V;P117L',\n",
       "   'G79S;P117L',\n",
       "   'G79D;N118D',\n",
       "   'G79S;N118D',\n",
       "   'P117L;N118D',\n",
       "   'V23F;A69T',\n",
       "   'V23F;A90S',\n",
       "   'L37A;T33S',\n",
       "   'L37A;A90S',\n",
       "   'E75V;T33S',\n",
       "   'E75V;A90S',\n",
       "   'T62G;G88V',\n",
       "   'L7A;I15V',\n",
       "   'L7A;I72V',\n",
       "   'L7A;Y85A',\n",
       "   'L7A;I92V',\n",
       "   'L7A;Y113A',\n",
       "   'L7A;A130G',\n",
       "   'V23F;I15V',\n",
       "   'V23F;I72V',\n",
       "   'V23F;Y85A',\n",
       "   'V23F;I92V',\n",
       "   'V23F;Y113A',\n",
       "   'V23F;A130G',\n",
       "   'L37A;I15V',\n",
       "   'L37A;I72V',\n",
       "   'L37A;Y85A',\n",
       "   'L37A;I92V',\n",
       "   'L37A;Y113A',\n",
       "   'L37A;A130G',\n",
       "   'E75V;I15V',\n",
       "   'E75V;I72V',\n",
       "   'E75V;Y85A',\n",
       "   'E75V;I92V',\n",
       "   'E75V;Y113A',\n",
       "   'E75V;A130G',\n",
       "   'G79S;I15V',\n",
       "   'G79S;I72V',\n",
       "   'G79S;Y85A',\n",
       "   'G79S;I92V',\n",
       "   'G79S;Y113A',\n",
       "   'M32A;T33A',\n",
       "   'L37A;L38A',\n",
       "   'L38A;V39A',\n",
       "   'F61A;T62A',\n",
       "   'E73A;V74A',\n",
       "   'M65A;V66A',\n",
       "   'V23I;L25I;V66I',\n",
       "   'V23I;L25I;V66L',\n",
       "   'V23I;L25V;V66L',\n",
       "   'V23L;L25V;V66L',\n",
       "   'V23L;L25V;V66I',\n",
       "   'V23L;L25I;V66I',\n",
       "   'V23I;L25I;I72V',\n",
       "   'V23I;L25I;I72L',\n",
       "   'V23I;L25V;I72L',\n",
       "   'V23L;L25V;I72V',\n",
       "   'V23L;L25V;I72L',\n",
       "   'V23L;L25I;I72V',\n",
       "   'V66I;I92V;V99I',\n",
       "   'V66L;I92V;V99I',\n",
       "   'V66I;I92V;V99L',\n",
       "   'V66L;I92V;V99L',\n",
       "   'V66L;I92L;V99L',\n",
       "   'V66I;I92L;V99L',\n",
       "   'V66L;I92L;V99I',\n",
       "   'V66I;I92L;V99I',\n",
       "   'I72V;I92V;V99I',\n",
       "   'I72L;I92V;V99I',\n",
       "   'I72L;I92V;V99L',\n",
       "   'I72L;I92L;V99L',\n",
       "   'I72V;I92L;V99L',\n",
       "   'I72L;I92L;V99I',\n",
       "   'I72V;I92L;V99I',\n",
       "   'V23I;V66I;I72L',\n",
       "   'V23I;V66I;I72V',\n",
       "   'V23I;V66L;I72L',\n",
       "   'V23I;V66L;I72V',\n",
       "   'V23L;V66I;I72L',\n",
       "   'V23L;V66I;I72V',\n",
       "   'V23L;V66L;I72L',\n",
       "   'V23L;V66L;I72V',\n",
       "   'L25I;V66I;I72V',\n",
       "   'L25I;V66L;I72L',\n",
       "   'L25V;V66I;I72L',\n",
       "   'L25V;V66I;I72V',\n",
       "   'L25V;V66L;I72L',\n",
       "   'L25V;V66L;I72V',\n",
       "   'V66I;I72L;I92L',\n",
       "   'V66L;I72L;I92L',\n",
       "   'V66L;I72V;I92L',\n",
       "   'V66I;I72V;I92V',\n",
       "   'V66L;I72V;I92V',\n",
       "   'V66I;I72V;V99L',\n",
       "   'V66L;I72L;V99L',\n",
       "   'V66L;I72V;V99L',\n",
       "   'V66I;I72L;V99I',\n",
       "   'V66I;I72V;V99I',\n",
       "   'V66L;I72L;V99I',\n",
       "   'V66L;I72V;V99I',\n",
       "   'V23I;L25I',\n",
       "   'V23I;L25V',\n",
       "   'V23L;L25V',\n",
       "   'V66L;I72L',\n",
       "   'V66L;I72V',\n",
       "   'V66I;I72V',\n",
       "   'I92L;V99I',\n",
       "   'I92V;V99L',\n",
       "   'V23I;V66L',\n",
       "   'L25I;V66I',\n",
       "   'L25V;V66I',\n",
       "   'L25V;V66L',\n",
       "   'V23I;I72L',\n",
       "   'V23I;I72V',\n",
       "   'V23L;I72L',\n",
       "   'V23L;I72V',\n",
       "   'L25I;I72L',\n",
       "   'L25I;I72V',\n",
       "   'L25V;I72L',\n",
       "   'L25V;I72V',\n",
       "   'V66I;I92V',\n",
       "   'V66L;I92L',\n",
       "   'V66I;V99I',\n",
       "   'V66L;V99L',\n",
       "   'I72L;I92L',\n",
       "   'I72V;I92V',\n",
       "   'I72L;V99I',\n",
       "   'I72L;V99L',\n",
       "   'F76W;W140H',\n",
       "   'V66L;G88V',\n",
       "   'V66I;I72L',\n",
       "   'I72V;I92V;V99L',\n",
       "   'I72V;V99L',\n",
       "   'V23L;V66L',\n",
       "   'L25I;V66L;I72V',\n",
       "   'V23L;L25I;I72L',\n",
       "   'V66L;I92V',\n",
       "   'I92L;V99L',\n",
       "   'V66L;V99I',\n",
       "   'V23L;L25I;V66L',\n",
       "   'V66I;I72V;I92L',\n",
       "   'V23I;L25V;I72V',\n",
       "   'I18M;A69T',\n",
       "   'V23I;V66I',\n",
       "   'G79S;A130G',\n",
       "   'V23F;T33S',\n",
       "   'L25I;V66I;I72L',\n",
       "   'I72V;I92L',\n",
       "   'V66L;G79S',\n",
       "   'V66I;I72L;V99L',\n",
       "   'V66L;I72L;I92V',\n",
       "   'V23I;L25V;V66I',\n",
       "   'I72V;V99I',\n",
       "   'V23L;L25I',\n",
       "   'I92V;V99I',\n",
       "   'E75V;A69T',\n",
       "   'L7A;E75V',\n",
       "   'V66I;V99L',\n",
       "   'V66I;I92L',\n",
       "   'V66I;I72L;I92V',\n",
       "   'I72L;I92V',\n",
       "   'L37A;A69T',\n",
       "   'L25I;V66L',\n",
       "   'L25A;M26A',\n",
       "   'V23L;V66I',\n",
       "   'I18M;A90S'],\n",
       "  'score': [-2.68,\n",
       "   -2.0,\n",
       "   -1.06,\n",
       "   -0.62,\n",
       "   -1.6,\n",
       "   -0.94,\n",
       "   -0.23,\n",
       "   -2.0,\n",
       "   -3.16,\n",
       "   -4.7,\n",
       "   -3.65,\n",
       "   -1.65,\n",
       "   -2.77,\n",
       "   -3.17,\n",
       "   -4.79,\n",
       "   -4.75,\n",
       "   -2.47,\n",
       "   -1.83,\n",
       "   -1.69,\n",
       "   -1.72,\n",
       "   -2.4,\n",
       "   -3.2,\n",
       "   -4.67,\n",
       "   -1.61,\n",
       "   -2.08,\n",
       "   -2.58,\n",
       "   -2.79,\n",
       "   -1.0,\n",
       "   -4.0,\n",
       "   -3.31,\n",
       "   -2.21,\n",
       "   -3.32,\n",
       "   -3.21,\n",
       "   -3.6,\n",
       "   -3.66,\n",
       "   -2.08,\n",
       "   -2.41,\n",
       "   -1.6,\n",
       "   -1.54,\n",
       "   -1.1,\n",
       "   -2.46,\n",
       "   -2.59,\n",
       "   -2.9,\n",
       "   -2.51,\n",
       "   -2.01,\n",
       "   -1.89,\n",
       "   -3.5,\n",
       "   -2.17,\n",
       "   -2.78,\n",
       "   -1.98,\n",
       "   -1.77,\n",
       "   -1.46,\n",
       "   -2.53,\n",
       "   -2.83,\n",
       "   -3.12,\n",
       "   -2.51,\n",
       "   -2.05,\n",
       "   -1.55,\n",
       "   -3.4,\n",
       "   -3.1,\n",
       "   -3.61,\n",
       "   -2.69,\n",
       "   -2.55,\n",
       "   -2.22,\n",
       "   -3.3,\n",
       "   -1.8,\n",
       "   -4.0,\n",
       "   -4.6,\n",
       "   -5.2,\n",
       "   -4.5,\n",
       "   -2.9,\n",
       "   -2.5,\n",
       "   -2.1,\n",
       "   -2.0,\n",
       "   -2.8,\n",
       "   -3.1,\n",
       "   -2.8,\n",
       "   -1.7,\n",
       "   -1.1,\n",
       "   -2.8,\n",
       "   -1.5,\n",
       "   -2.5,\n",
       "   -0.5,\n",
       "   -0.4,\n",
       "   -0.9,\n",
       "   0.1,\n",
       "   -0.7,\n",
       "   -2.1,\n",
       "   -1.4,\n",
       "   -2.1,\n",
       "   -1.4,\n",
       "   -0.7,\n",
       "   -1.1,\n",
       "   -1.4,\n",
       "   -2.4,\n",
       "   -1.4,\n",
       "   -2.1,\n",
       "   -2.0,\n",
       "   -1.6,\n",
       "   -1.4,\n",
       "   -0.9,\n",
       "   -2.0,\n",
       "   -1.6,\n",
       "   -1.3,\n",
       "   -1.3,\n",
       "   -3.2,\n",
       "   -2.3,\n",
       "   -3.0,\n",
       "   -3.1,\n",
       "   -2.2,\n",
       "   -2.0,\n",
       "   -2.3,\n",
       "   -1.5,\n",
       "   -1.3,\n",
       "   -1.4,\n",
       "   -0.5,\n",
       "   -1.6,\n",
       "   -0.8,\n",
       "   -0.5,\n",
       "   -1.9,\n",
       "   -0.8,\n",
       "   -1.0,\n",
       "   -0.8,\n",
       "   -1.7,\n",
       "   -1.4,\n",
       "   -1.8,\n",
       "   -0.9,\n",
       "   -0.5,\n",
       "   -1.2,\n",
       "   -0.9,\n",
       "   -0.9,\n",
       "   -1.0,\n",
       "   -3.0,\n",
       "   -2.9,\n",
       "   -1.8,\n",
       "   -0.5,\n",
       "   -1.1,\n",
       "   -0.4,\n",
       "   -1.1,\n",
       "   -1.7,\n",
       "   -3.0,\n",
       "   -1.6,\n",
       "   -2.9,\n",
       "   -0.7,\n",
       "   -1.0,\n",
       "   -0.7,\n",
       "   0.0,\n",
       "   -0.7,\n",
       "   -1.7,\n",
       "   -0.5,\n",
       "   -0.8,\n",
       "   -1.0,\n",
       "   -2.1,\n",
       "   -1.7,\n",
       "   -2.0,\n",
       "   -1.7,\n",
       "   -1.1,\n",
       "   -2.2,\n",
       "   -1.4,\n",
       "   0.1,\n",
       "   -1.3,\n",
       "   -0.6,\n",
       "   -2.4,\n",
       "   -2.0,\n",
       "   -2.3,\n",
       "   -3.4,\n",
       "   -1.5,\n",
       "   -3.68,\n",
       "   -2.72,\n",
       "   -3.0,\n",
       "   -1.8,\n",
       "   -3.6,\n",
       "   -1.9,\n",
       "   -0.8,\n",
       "   -2.7,\n",
       "   -1.2,\n",
       "   -1.5,\n",
       "   -0.7,\n",
       "   -4.35,\n",
       "   -3.64,\n",
       "   -1.3,\n",
       "   -1.9,\n",
       "   -1.4,\n",
       "   -0.7,\n",
       "   -4.13,\n",
       "   -1.9,\n",
       "   -4.4,\n",
       "   -1.5,\n",
       "   -2.68]},\n",
       " '2IFB-7.4-20.0': {'mutant': ['G38P',\n",
       "   'G65A;V66W',\n",
       "   'G65D;V66H',\n",
       "   'G65D;V66F',\n",
       "   'L64S;G65A;V66N',\n",
       "   'L64K;G65V;V66D',\n",
       "   'L64T;G65V;V66P',\n",
       "   'L64G;G65A;V66F',\n",
       "   'L64R;G65A;V66C',\n",
       "   'G65A;V66F',\n",
       "   'L64T;G65A;V66G',\n",
       "   'G65A;V66R'],\n",
       "  'score': [-2.16,\n",
       "   -4.17,\n",
       "   -0.82,\n",
       "   -2.47,\n",
       "   -4.67,\n",
       "   -5.08,\n",
       "   -5.3,\n",
       "   -5.65,\n",
       "   -5.53,\n",
       "   -0.57,\n",
       "   -4.75,\n",
       "   -2.16]},\n",
       " '1BVC-9.6-82.2': {'mutant': ['G38P',\n",
       "   'V66A;V114A',\n",
       "   'V66A;V13A',\n",
       "   'L11A;V66A',\n",
       "   'V66A;L137A',\n",
       "   'G129A;V114A',\n",
       "   'V114A;L149A;G129A',\n",
       "   'V114A;H116A;S117A',\n",
       "   'V66A;G129A;L149A',\n",
       "   'V66A;V114A;G129A',\n",
       "   'V66A;L135A',\n",
       "   'G129A;V66A',\n",
       "   'V66A;G129A;G23A',\n",
       "   'V66A;V114A;V13A',\n",
       "   'V66A;L149A',\n",
       "   'V66A;G23A'],\n",
       "  'score': [-0.45,\n",
       "   0.62,\n",
       "   -0.86,\n",
       "   0.57,\n",
       "   0.42,\n",
       "   -0.92,\n",
       "   1.4,\n",
       "   -0.7,\n",
       "   -0.16,\n",
       "   0.64,\n",
       "   4.79,\n",
       "   -1.36,\n",
       "   -1.1,\n",
       "   0.97,\n",
       "   0.97,\n",
       "   -0.45]},\n",
       " '1CSP-7.0-70.0': {'mutant': ['G38P',\n",
       "   'E43G;A46K;S48R',\n",
       "   'E43K;A46K;S48K',\n",
       "   'E43S;A46K;S48R',\n",
       "   'A46K;S48R',\n",
       "   'N55S;Q59R',\n",
       "   'E66L;A67P',\n",
       "   'M1R;E3K',\n",
       "   'M1R;E66K',\n",
       "   'M1R;E3K;K65I',\n",
       "   'M1R;E3K;E66K',\n",
       "   'E3K;E66K',\n",
       "   'E3K;K65I;E66K',\n",
       "   'A46K;S48R;E66L',\n",
       "   'E3R;A46K;S48R',\n",
       "   'M1R;K65I;E66K',\n",
       "   'E43S;A46K;S48K',\n",
       "   'E3R;T64V;E66L'],\n",
       "  'score': [3.7,\n",
       "   2.82,\n",
       "   2.89,\n",
       "   2.7,\n",
       "   2.65,\n",
       "   -0.17,\n",
       "   2.15,\n",
       "   3.89,\n",
       "   2.63,\n",
       "   4.99,\n",
       "   1.55,\n",
       "   1.91,\n",
       "   2.94,\n",
       "   3.75,\n",
       "   3.37,\n",
       "   3.56,\n",
       "   2.6,\n",
       "   3.7]},\n",
       " '1C9O-7.0-25.0': {'mutant': ['G38P',\n",
       "   'R3E;L66E',\n",
       "   'R3E;E46A;L66E',\n",
       "   'F38W;L66C',\n",
       "   'E50W;Q2C',\n",
       "   'E50W;S24C',\n",
       "   'E50W;L66C',\n",
       "   'V64T;L66E',\n",
       "   'E46A;L66E',\n",
       "   'F38W;N11C',\n",
       "   'R3E;E46A'],\n",
       "  'score': [-0.43,\n",
       "   -1.93,\n",
       "   -1.65,\n",
       "   0.05,\n",
       "   -0.27,\n",
       "   0.0,\n",
       "   -0.76,\n",
       "   -1.5,\n",
       "   -0.84,\n",
       "   -0.05,\n",
       "   -0.43]},\n",
       " '2AFG-7.3-39.8': {'mutant': ['G38P',\n",
       "   'H21Y;F108Y',\n",
       "   'L44F;H102Y',\n",
       "   'L44F;F108Y',\n",
       "   'H102Y;F108Y',\n",
       "   'H21Y;L44F;F108Y',\n",
       "   'H21Y;H102Y',\n",
       "   'H21Y;H102Y;F108Y',\n",
       "   'L44F;H102Y;F108Y',\n",
       "   'H21Y;L44F'],\n",
       "  'score': [1.09, 0.81, 0.75, 0.58, 0.66, 1.27, 1.05, 1.36, 0.94, 1.09]}}"
      ]
     },
     "execution_count": 88,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data = {}\n",
    "for index, row in df.iterrows():\n",
    "    pdb_file, chain = row[\"struc\"].split(\"_\")\n",
    "    muts = \";\".join(row[\"mm_label\"].split(\"_\"))\n",
    "    if chain != \"A\":\n",
    "        continue\n",
    "    name = f\"{pdb_file}-{row['pH']}-{row['TEMP']}\"\n",
    "    if \"nan\" in name:\n",
    "        continue\n",
    "    if row[\"type\"] != \"F\":\n",
    "        continue\n",
    "    if not data.get(name):\n",
    "        data[name] = {\n",
    "            \"mutant\": [mut], \"score\": [row[\"ddG\"]]\n",
    "        }\n",
    "    else:\n",
    "        if muts not in data[name][\"mutant\"]:\n",
    "            data[name][\"mutant\"].append(muts)\n",
    "            data[name][\"score\"].append(row[\"ddG\"])\n",
    "data_ = {}\n",
    "for k,v in data.items():\n",
    "    if len(v[\"mutant\"]) >= 10:\n",
    "        data_[k]=v\n",
    "data_"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 89,
   "id": "e7ed291b-704b-4f4d-8b90-e4472e5cee33",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "11"
      ]
     },
     "execution_count": 89,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(data_.keys())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 90,
   "id": "b2d01c82-9124-4bad-8ba4-14a8ee81ddde",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2RN2,1CSP,1C9O,1BNI,2IFB,1CEY,1BVC,2AFG,4LYZ,1VQB,1STN,"
     ]
    },
    {
     "data": {
      "text/plain": [
       "11"
      ]
     },
     "execution_count": 90,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pdbs = set([i.split(\"-\")[0] for i in data_.keys()])\n",
    "for p in pdbs:\n",
    "    print(p, end=\",\")\n",
    "len(pdbs)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 71,
   "id": "c3998653-c71e-4fba-a877-ced57b976355",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1VQB-7.0-25.0\n",
      "1BNI-6.3-25.0\n",
      "error 1BNI-6.3-25.0\n",
      "4LYZ-6.4-74.0\n",
      "error 4LYZ-6.4-74.0\n",
      "1CEY-8.0-25.0\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/user4/miniconda3/envs/protein/lib/python3.10/site-packages/Bio/PDB/Polypeptide.py:144: BiopythonDeprecationWarning: 'three_to_one' will be deprecated in a future release of Biopython in favor of 'Bio.PDB.Polypeptide.protein_letters_3to1'.\n",
      "  warnings.warn(\n",
      "/home/user4/miniconda3/envs/protein/lib/python3.10/site-packages/Bio/PDB/Polypeptide.py:144: BiopythonDeprecationWarning: 'three_to_one' will be deprecated in a future release of Biopython in favor of 'Bio.PDB.Polypeptide.protein_letters_3to1'.\n",
      "  warnings.warn(\n",
      "/home/user4/miniconda3/envs/protein/lib/python3.10/site-packages/Bio/PDB/Polypeptide.py:144: BiopythonDeprecationWarning: 'three_to_one' will be deprecated in a future release of Biopython in favor of 'Bio.PDB.Polypeptide.protein_letters_3to1'.\n",
      "  warnings.warn(\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "error 1CEY-8.0-25.0\n",
      "2RN2-3.2-53.0\n",
      "1STN-7.0-20.0\n",
      "error 1STN-7.0-20.0\n",
      "2IFB-7.4-20.0\n",
      "error 2IFB-7.4-20.0\n",
      "1BVC-9.6-82.2\n",
      "error 1BVC-9.6-82.2\n",
      "1CSP-7.0-70.0\n",
      "error 1CSP-7.0-70.0\n",
      "1C9O-7.0-25.0\n",
      "error 1C9O-7.0-25.0\n",
      "2AFG-7.3-39.8\n",
      "error 2AFG-7.3-39.8\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/user4/miniconda3/envs/protein/lib/python3.10/site-packages/Bio/PDB/Polypeptide.py:144: BiopythonDeprecationWarning: 'three_to_one' will be deprecated in a future release of Biopython in favor of 'Bio.PDB.Polypeptide.protein_letters_3to1'.\n",
      "  warnings.warn(\n",
      "/home/user4/miniconda3/envs/protein/lib/python3.10/site-packages/Bio/PDB/Polypeptide.py:144: BiopythonDeprecationWarning: 'three_to_one' will be deprecated in a future release of Biopython in favor of 'Bio.PDB.Polypeptide.protein_letters_3to1'.\n",
      "  warnings.warn(\n",
      "/home/user4/miniconda3/envs/protein/lib/python3.10/site-packages/Bio/PDB/Polypeptide.py:144: BiopythonDeprecationWarning: 'three_to_one' will be deprecated in a future release of Biopython in favor of 'Bio.PDB.Polypeptide.protein_letters_3to1'.\n",
      "  warnings.warn(\n",
      "/home/user4/miniconda3/envs/protein/lib/python3.10/site-packages/Bio/PDB/Polypeptide.py:144: BiopythonDeprecationWarning: 'three_to_one' will be deprecated in a future release of Biopython in favor of 'Bio.PDB.Polypeptide.protein_letters_3to1'.\n",
      "  warnings.warn(\n",
      "/home/user4/miniconda3/envs/protein/lib/python3.10/site-packages/Bio/PDB/Polypeptide.py:144: BiopythonDeprecationWarning: 'three_to_one' will be deprecated in a future release of Biopython in favor of 'Bio.PDB.Polypeptide.protein_letters_3to1'.\n",
      "  warnings.warn(\n",
      "/home/user4/miniconda3/envs/protein/lib/python3.10/site-packages/Bio/PDB/Polypeptide.py:144: BiopythonDeprecationWarning: 'three_to_one' will be deprecated in a future release of Biopython in favor of 'Bio.PDB.Polypeptide.protein_letters_3to1'.\n",
      "  warnings.warn(\n",
      "/home/user4/miniconda3/envs/protein/lib/python3.10/site-packages/Bio/PDB/Polypeptide.py:144: BiopythonDeprecationWarning: 'three_to_one' will be deprecated in a future release of Biopython in favor of 'Bio.PDB.Polypeptide.protein_letters_3to1'.\n",
      "  warnings.warn(\n",
      "/home/user4/miniconda3/envs/protein/lib/python3.10/site-packages/Bio/PDB/Polypeptide.py:144: BiopythonDeprecationWarning: 'three_to_one' will be deprecated in a future release of Biopython in favor of 'Bio.PDB.Polypeptide.protein_letters_3to1'.\n",
      "  warnings.warn(\n"
     ]
    }
   ],
   "source": [
    "for k,v in data_.items():\n",
    "    os.makedirs(f\"multi_mutant/{k}\", exist_ok=True)\n",
    "    os.makedirs(f\"multi_mutant/{k}/experiments\", exist_ok=True)\n",
    "    shutil.copyfile(f\"/home/user4/workspace/ProteinCollector/data/ddg/{k.split('-')[0]}.pdb\", f\"multi_mutant/{k}/{k}.pdb\")\n",
    "    print(k)\n",
    "    try:\n",
    "        seq = get_seq_from_pdb(f\"multi_mutant/{k}/{k}.pdb\")\n",
    "    except:\n",
    "        print(f\"error pdb\")\n",
    "        shutil.rmtree(f\"multi_mutant/{k}\")\n",
    "        continue\n",
    "    with open(f\"multi_mutant/{k}/{k}.fasta\" ,\"w\") as f:\n",
    "        f.write(f\"> {name}\\n\")\n",
    "        f.write(seq)\n",
    "    with open(f\"multi_mutant/{k}/{k}_detail.fasta\", \"w\") as f:\n",
    "        json.dump(v, f)\n",
    "    df = {\"mutant\": [], \"score\": []}\n",
    "    try:\n",
    "        for m, s in zip(v[\"mutant\"], v['score']):\n",
    "            mutants = m.split(\";\")\n",
    "            for m in mutants:\n",
    "                src, pos, trg = m[0], int(m[1:-1])-1, m[-1]\n",
    "                assert seq[pos] == src, f\"{seq[pos]} != {src} at {pos}\"\n",
    "                df[\"mutant\"].append(m)\n",
    "                df[\"score\"].append(s)\n",
    "    except:\n",
    "        print(f\"error {k}\")\n",
    "        shutil.rmtree(f\"multi_mutant/{k}\")\n",
    "        continue\n",
    "    df = pd.DataFrame(df)\n",
    "    df.to_csv(f\"multi_mutant/{k}/experiments/{k}.tsv\", sep=\"\\t\", index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "17db803b-404f-4512-9453-1a991cea0d6c",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(24, 10, 8)"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ddg = [f.strip() for f in open(\"result/ddg_plg.txt\", \"r\").readlines()]\n",
    "ac, ne, al = 0, 0, 0\n",
    "for p in ddg:\n",
    "    if float(p.split('-')[1]) == 7:\n",
    "        ne +=1\n",
    "    elif float(p.split('-')[1]) < 7:\n",
    "        ac += 1\n",
    "    elif float(p.split('-')[1]) > 7:\n",
    "        al += 1\n",
    "ac, ne, al"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "c003762b-09d4-4a15-be4a-8f0a142498df",
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(22.375, 23.1, 21.375)"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ac_m, ne_m, al_m = [], [], []\n",
    "ac_l, ne_l, al_l, t_l = [], [], [], []\n",
    "for p in ddg:\n",
    "    df = pd.read_table(f\"data/{p}/experiments/{p}.tsv\")\n",
    "    lenth = len(open(f\"data/{p}/{p}.fasta\", \"r\").readlines()[1].strip())\n",
    "    if float(p.split('-')[1]) == 7:\n",
    "        ne_m.append(len(df))\n",
    "        ne_l.append(lenth)\n",
    "    elif float(p.split('-')[1]) < 7:\n",
    "        ac_m.append(len(df))\n",
    "        ac_l.append(lenth)\n",
    "    elif float(p.split('-')[1]) > 7:\n",
    "        al_m.append(len(df))\n",
    "        al_l.append(lenth)\n",
    "    t_l.append(lenth)\n",
    "np.mean(ac_m), np.mean(ne_m), np.mean(al_m)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "dbd11a65-03ec-4ed0-b469-122d40ddc5d9",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(22.375, 23.1, 21.375)"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "np.mean(ac_m), np.mean(ne_m), np.mean(al_m)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "227fbff3-881a-420f-9631-dac128ca1f34",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(126.75, 78.3, 111.625)"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "np.mean(ac_l), np.mean(ne_l), np.mean(al_l)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "e1a79b2e-5322-4534-bdb6-14ce2cb48beb",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(185, 112.33333333333333, 51)"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "np.max(t_l), np.mean(t_l), np.min(t_l)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "f010fc3c-9b2e-4d6a-9b74-a6456a8bfb23",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1A7V-6.5-298.15\n"
     ]
    }
   ],
   "source": [
    "proteins = os.listdir(\"data/\")\n",
    "for p in proteins:\n",
    "    try:\n",
    "        os.rename(f\"data/{p}/{p}_detail.fasta\", f\"data/{p}/{p}.detail.json\")\n",
    "        os.rename(f\"data/{p}/{p}-info.json\", f\"data/{p}/{p}.info.json\")\n",
    "    except:\n",
    "        print(p)"
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "protein",
   "language": "python",
   "name": "protein"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.10.11"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}
